Benzenepropanoic acid, β-(dimethylamino)-α-hydroxy-, (1S,2R,3E,5S,7S,8S,10R,13S)-2,13-bis(acetyloxy)-7,10-dihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.14,8]hexadeca-3,11-dien-5-yl ester, (αR,βS)-

CAS Registry Number®

1361-49-5
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CAS Name

Benzenepropanoic acid, β-(dimethylamino)-α-hydroxy-, (1S,2R,3E,5S,7S,8S,10R,13S)-2,13-bis(acetyloxy)-7,10-dihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.14,8]hexadeca-3,11-dien-5-yl ester, (αR,βS)-

Molecular Formula

C35H47NO10

Molecular Mass

641.75

Cite this Page

Benzenepropanoic acid, β-(dimethylamino)-α-hydroxy-, (1S,2R,3E,5S,7S,8S,10R,13S)-2,13-bis(acetyloxy)-7,10-dihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.14,8]hexadeca-3,11-dien-5-yl ester, (αR,βS)-.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=1361-49-5 (retrieved 2024-04-26) (CAS RN: 1361-49-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    204-206 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C35H47NO10/c1-18-24(44-19(2)37)15-23-26(45-20(3)38)14-22-17-35(6,32(42)30(40)28(18)34(23,4)5)27(39)16-25(22)46-33(43)31(41)29(36(7)8)21-12-10-9-11-13-21/h9-14,23-27,29-31,39-41H,15-17H2,1-8H3/b22-14+/t23-,24-,25-,26-,27-,29-,30+,31+,35-/m0/s1

InChIKey

InChIKey=KOTXAHKUCAQPQA-MCBQMXOVSA-N

SMILES

O(C([C@@H]([C@@H](N(C)C)C1=CC=CC=C1)O)=O)[C@@H]2/C/3=C/[C@H](OC(C)=O)[C@]4(C(C)(C)C([C@@H](O)C(=O)[C@@](C)(C3)[C@@H](O)C2)=C(C)[C@@H](OC(C)=O)C4)[H]

Canonical SMILES

O=C(OC1C=C2CC(C(=O)C(O)C3=C(C)C(OC(=O)C)CC1C3(C)C)(C)C(O)CC2OC(=O)C(O)C(C=4C=CC=CC4)N(C)C)C

Other Names for this Substance

  • Benzenepropanoic acid, β-(dimethylamino)-α-hydroxy-, (1S,2R,3E,5S,7S,8S,10R,13S)-2,13-bis(acetyloxy)-7,10-dihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.14,8]hexadeca-3,11-dien-5-yl ester, (αR,βS)-
  • Taxine A
  • Benzenepropanoic acid, β-(dimethylamino)-α-hydroxy-, 2,13-bis(acetyloxy)-7,10-dihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.14,8]hexadeca-3,11-dien-5-yl ester, [1S-[1R*,2S*,3E,5R*(αS*,βR*),7R*,8R*,10S*,13R*]]-
  • Tricyclo[9.3.1.14,8]hexadecane, benzenepropanoic acid deriv.
  • Taxin A

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