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Molecule
(2Ar,4S,4As,6R,9S,11S,12S,12Ar,12Bs)-6,12B-Bis(Acetyloxy)-2A,3,4,4A,5,6,9,10,11,12,12A,12B-Dodecahydro-4,11-Dihydroxy-4A,8,13,13-Tetramethyl-12-[[(2E)-2-Methyl-1-Oxo-2-Buten-1-Yl]Oxy]-5-Oxo-7,11-Methano-1H-Cyclodeca[3,4]Benz[1,2-B]Oxet-9-Yl (Αr,Βs)-Β-(Benzoylamino)-Α-Hydroxybenzenepropanoate
CAS: 173101-54-7 · C45H53NO14
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 173101-54-7
- Molecular Formula
- C45H53NO14
- Molecular Mass
- 831.91 g/mol
Identifiers
CAS Registry Number
173101-54-7
SMILES
C/C=C(C)C(=O)O[C@H]1[C@@H]2[C@]3(OC(C)=O)CO[C@@H]3C[C@H](O)[C@@]2(C)C(=O)[C@H](OC(C)=O)C2=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](N=C(O)c3ccccc3)c3ccccc3)C[C@]1(O)C2(C)C
InChI Key
YJXDCLDHHJRTGV-WBYYIXQISA-N
InChI
InChI=1S/C45H53NO14/c1-9-23(2)40(53)59-38-36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32-24(3)29(21-45(38,55)42(32,6)7)58-41(54)34(50)33(27-16-12-10-13-17-27)46-39(52)28-18-14-11-15-19-28/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1
Names and Synonyms
- (2Ar,4S,4As,6R,9S,11S,12S,12Ar,12Bs)-6,12B-Bis(Acetyloxy)-2A,3,4,4A,5,6,9,10,11,12,12A,12B-Dodecahydro-4,11-Dihydroxy-4A,8,13,13-Tetramethyl-12-[[(2E)-2-Methyl-1-Oxo-2-Buten-1-Yl]Oxy]-5-Oxo-7,11-Methano-1H-Cyclodeca[3,4]Benz[1,2-B]Oxet-9-Yl (Αr,Βs)-Β-(Benzoylamino)-Α-Hydroxybenzenepropanoate Synonym
- Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-12-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)- Synonym
- Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, 6,12b-bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-12-[(2-methyl-1-oxo-2-butenyl)oxy]-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, [2aR-[2aα,4β,4aβ,6β,9α(αR*,βS*),11α,12α(E),12aα,12bα]]- Synonym
- Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-12-[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)- Synonym
- (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-12-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl (αR,βS)-β-(benzoylamino)-α-hydroxybenzenepropanoate Synonym
- Isocephalomannine Synonym
- 2-Debenzoyl-2-tigloylpaclitaxel Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 831.91 g/mol | CAS Common Chemistry |
| 831.9120000000001 g/mol | RDKit | |
| 831.912 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C2C3(OC(=O)C)COC3CC(O)C2(C(=O)C(OC(=O)C)C4=C(C)C(OC(=O)C(O)C(NC(=O)C=5C=CC=CC5)C=6C=CC=CC6)CC1(O)C4(C)C)C)C(=CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C45H53NO14/c1-9-23(2)40(53)59-38-36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32-24(3)29(21-45(38,55)42(32,6)7)58-41(54)34(50)33(27-16-12-10-13-17-27)46-39(52)28-18-14-11-15-19-28/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YJXDCLDHHJRTGV-WBYYIXQISA-N | CAS Common Chemistry |
| Melting Point | 232 °C (decomp) | CAS Common Chemistry |
| Name | (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-12-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl (αR,βS)-β-(benzoylamino)-α-hydroxybenzenepropanoate | CAS Common Chemistry |
| Heavy Atom Count | 60 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 224.77999999999997 Ų | RDKit |
| 224.78 Ų | RDKit | |
| LogP | 3.962900000000003 | RDKit |
| 3.9629 | RDKit | |
| Molar Refractivity | 213.0551999999994 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5111 | RDKit |
| 0.51 | chempirical lib | |
| Exact Mass | 831.346605376 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 831.91 g/mol. Edit any field — others recompute live.
