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Molecule
Benzenepropanoic Acid, Β-(Benzoylamino)-Α-Hydroxy-, (2Ar,4S,4As,6R,9S,11S,12S,12Ar,12Bs)-6,12B-Bis(Acetyloxy)-12-(Benzoyloxy)-2A,3,4,4A,5,6,9,10,11,12,12A,12B-Dodecahydro-11-Hydroxy-4A,8,13,13-Tetramethyl-5-Oxo-4-[(Triethylsilyl)Oxy]-7,11-Methano-1H-Cyclodeca[3,4]Benz[1,2-B]Oxet-9-Yl Ester, (Αr,Βs)-
CAS: 148930-55-6 · C53H65NO14Si
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 148930-55-6
- Molecular Formula
- C53H65NO14Si
- Molecular Mass
- 968.18 g/mol
Identifiers
CAS Registry Number
148930-55-6
SMILES
CC[Si](CC)(CC)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](N=C(O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]12C)C3(C)C
InChI Key
LKHIBBPOJARUFY-RGZLSWIJSA-N
InChI
InChI=1S/C53H65NO14Si/c1-10-69(11-2,12-3)68-38-28-39-52(30-63-39,67-33(6)56)44-46(66-48(60)36-26-20-15-21-27-36)53(62)29-37(31(4)40(50(53,7)8)43(64-32(5)55)45(58)51(38,44)9)65-49(61)42(57)41(34-22-16-13-17-23-34)54-47(59)35-24-18-14-19-25-35/h13-27,37-39,41-44,46,57,62H,10-12,28-30H2,1-9H3,(H,54,59)/t37-,38-,39+,41-,42+,43+,44-,46-,51+,52-,53+/m0/s1
Names and Synonyms
- Benzenepropanoic Acid, Β-(Benzoylamino)-Α-Hydroxy-, (2Ar,4S,4As,6R,9S,11S,12S,12Ar,12Bs)-6,12B-Bis(Acetyloxy)-12-(Benzoyloxy)-2A,3,4,4A,5,6,9,10,11,12,12A,12B-Dodecahydro-11-Hydroxy-4A,8,13,13-Tetramethyl-5-Oxo-4-[(Triethylsilyl)Oxy]-7,11-Methano-1H-Cyclodeca[3,4]Benz[1,2-B]Oxet-9-Yl Ester, (Αr,Βs)- Systematic Name
- Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4a,8,13,13-tetramethyl-5-oxo-4-[(triethylsilyl)oxy]-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)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4a,8,13,13-tetramethyl-5-oxo-4-[(triethylsilyl)oxy]-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,12aα,12bα]]- Synonym
- 7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete, benzenepropanoic acid deriv. Synonym
- 7-O-(Triethylsilyl)taxol Synonym
- 7-(Triethylsilyl)taxol Synonym
- 7-O-(Triethylsilyl)paclitaxel Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 968.18 g/mol | CAS Common Chemistry |
| 968.182 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C2C3(OC(=O)C)COC3CC(O[Si](CC)(CC)CC)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=7C=CC=CC7 | CAS Common Chemistry |
| InChI | InChI=1S/C53H65NO14Si/c1-10-69(11-2,12-3)68-38-28-39-52(30-63-39,67-33(6)56)44-46(66-48(60)36-26-20-15-21-27-36)53(62)29-37(31(4)40(50(53,7)8)43(64-32(5)55)45(58)51(38,44)9)65-49(61)42(57)41(34-22-16-13-17-23-34)54-47(59)35-24-18-14-19-25-35/h13-27,37-39,41-44,46,57,62H,10-12,28-30H2,1-9H3,(H,54,59)/t37-,38-,39+,41-,42+,43+,44-,46-,51+,52-,53+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LKHIBBPOJARUFY-RGZLSWIJSA-N | CAS Common Chemistry |
| Name | Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4a,8,13,13-tetramethyl-5-oxo-4-[(triethylsilyl)oxy]-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)- | CAS Common Chemistry |
| Heavy Atom Count | 69 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 213.77999999999997 Ų | RDKit |
| 213.78 Ų | RDKit | |
| LogP | 7.340000000000009 | RDKit |
| 7.34 | RDKit | |
| Molar Refractivity | 255.45289999999915 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5094 | RDKit |
| 0.51 | chempirical lib | |
| Exact Mass | 967.41743229 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 968.18 g/mol. Edit any field — others recompute live.
