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Molecule

7-Epi-10-Deacetyltaxol

CAS: 78454-17-8 · C45H49NO13

2D Structure

3D Structure

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Basic Information

CAS Registry Number
78454-17-8
Molecular Formula
C45H49NO13
Molecular Mass
811.88 g/mol

Identifiers

CAS Registry Number

78454-17-8

SMILES

CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](N=C(O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C

InChI Key

TYLVGQKNNUHXIP-DIYBZAJCSA-N

InChI

InChI=1S/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30+,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1

Names and Synonyms

  • 7-Epi-10-Deacetyltaxol Systematic Name
  • Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, (2aR,4R,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)- Synonym
  • 7-epi-10-Deacetylpaclitaxel Synonym
  • 10-Deacetyl-7-epi-paclitaxel Synonym
  • 10-Deacetyl-7-epipaclitaxel Synonym
  • 7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete, benzenepropanoic acid deriv. Synonym
  • 7-Epi-10-deacetyltaxol Synonym
  • 7-epi-10-Deacetyltaxol Synonym
  • 10-Deacetyl-7-epitaxol Synonym
  • 10-Deacetyl-7-epi-taxol Synonym
  • Ormosin VI Synonym
  • 10-Desacetyl-7-epipaclitaxel Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 811.88 g/mol CAS Common Chemistry
811.8810000000001 g/mol RDKit
811.881 g/mol RDKit
Canonical SMILES O=C(OC1C2C3(OC(=O)C)COC3CC(O)C2(C(=O)C(O)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/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30+,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1 CAS Common Chemistry
InChI Key InChIKey=TYLVGQKNNUHXIP-DIYBZAJCSA-N CAS Common Chemistry
Name 7-epi-10-Deacetyltaxol CAS Common Chemistry
Heavy Atom Count 59 RDKit
Hydrogen Bond Acceptors 13 RDKit
Hydrogen Bond Donors 5 RDKit
Rotatable Bonds 9 RDKit
Aromatic Ring Count 3 RDKit
Topological Polar Surface Area 218.70999999999995 Ų RDKit
218.71 Ų RDKit
LogP 3.7397000000000036 RDKit
3.7397 RDKit
Molar Refractivity 209.8424999999994 cm³/mol RDKit
Ring Count 7 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.4444 RDKit
0.44 chempirical lib
Exact Mass 811.320390628 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

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MW = 811.88 g/mol. Edit any field — others recompute live.

Related

Related molecules

Other compounds with formula C45H49NO13.

Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)- CAS 78432-77-6

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