CAS 142203-65-4

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Also known as: 142203-65-4, 13-acetyl-9-dihydrobaccatin iii, 7,9-dideacetyl baccatin vi, 13-acetyl-9-dihydrobaccatin-iii, Ddabvi, 7,11-methano-1h-cyclodeca[3,4]benz[1,2-b]oxete-4,5,6,9,11,12,12b-heptol, 2a,3,4,4a,5,6,9,10,12,12a-decahydro-4a,8,13,13-tetramethyl-, 6,9,12b-triacetate 12-benzoate, (2ar,4s,4as,5r,6r,9s,11s,12s,12ar,12bs)-

Molecular Formula

C₃₃H₄₂O₁₂

Molecular Weight

630.7 g/mol

InChI Key

WPPPFZJNKLMYBW-FAEUQDRCSA-N

1 2D Structure

CAS 142203-65-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12,15-triacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

2.1.2 InChI

InChI=1S/C33H42O12/c1-16-21(42-17(2)34)14-33(40)28(44-29(39)20-11-9-8-10-12-20)26-31(7,22(37)13-23-32(26,15-41-23)45-19(4)36)27(38)25(43-18(3)35)24(16)30(33,5)6/h8-12,21-23,25-28,37-38,40H,13-15H2,1-7H3/t21-,22-,23+,25+,26-,27-,28-,31+,32-,33+/m0/s1

2.1.3 InChI Key

WPPPFZJNKLMYBW-FAEUQDRCSA-N

2.1.4 Canonical SMILES

CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O)OC(=O)C

2.1.5 Isomeric SMILES

CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O)OC(=O)C

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 7,9-dideacetyl Baccatin Vi

2. 7,9-dideacetylbaccatin Vi

3. Ddabvi

2.2.2 Depositor-Supplied Synonyms

1. 142203-65-4

2. 13-acetyl-9-dihydrobaccatin Iii

3. 7,9-dideacetyl Baccatin Vi

4. 13-acetyl-9-dihydrobaccatin-iii

5. Ddabvi

6. 7,11-methano-1h-cyclodeca[3,4]benz[1,2-b]oxete-4,5,6,9,11,12,12b-heptol, 2a,3,4,4a,5,6,9,10,12,12a-decahydro-4a,8,13,13-tetramethyl-, 6,9,12b-triacetate 12-benzoate, (2ar,4s,4as,5r,6r,9s,11s,12s,12ar,12bs)-

7. 7,9-dideacetylbaccatin Vi

8. 9-dhab Iii

9. Chembl75533

10. Schembl12650493

11. Dtxsid60931386

12. Zinc26400996

13. Akos030526095

14. Cs-1097

15. Ac-35027

16. As-75339

17. Hy-77434

18. 4,10,13-tris(acetyloxy)-1,7,9-trihydroxy-5,20-epoxytax-11-en-2-yl Benzoate

19. (1s,2s,3r,4s,7r,9s,10s,11r,12r,15s)-4,12,15-tris(acetyloxy)-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0(3),(1)?.0?,?]heptadec-13-en-2-yl Benzoate

20. (2ar,4s,4as,5r,6r,9s,11s,12s,12ar,12bs)-2a,3,4,4a,5,6,9,10,12,12a-decahydro-4a,8,13,13-tetramethyl-7,11-methano-1h-cyclodeca[3,4]benz[1,2-b]oxete-4,5,6,9,11,12,12b-heptol 6,9,12b-triacetate 12-benzoat

21. 7,11-methano-1h-cyclodeca(3,4)benz(1,2-b)oxete-4,5,6,9,11,12,12b-heptol, 2a,3,4,4a,5,6,9,10,12,12a-decahydro-4a,8,13,13-tetramethyl-, 6,9,12b-triacetate 12-benzoate, (2ar-(2aalpha,4beta,4abeta,5alpha,6beta,9alpha,11alpha,12alpha,12aalph,12balpha))-

2.3 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₃₃H₄₂O₁₂
Molecular Weight	630.7 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	9
Exact Mass	630.26762677 g/mol
Monoisotopic Mass	630.26762677 g/mol
Topological Polar Surface Area	175 Å²
Heavy Atom Count	45
Formal Charge	0
Complexity	1270
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1