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Chemistry

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Also known as: 92999-93-4, Dtxsid201347912, 7,11-methano-5h-cyclodeca(3,4)benz(1,2-b)oxet-5-one, 12b-(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-, (2ar-(2aalpha,4beta,4aalpha,6beta,9alpha,11alpha,12alpha,12aalpha,12balpha))-

Molecular Formula

C₂₉H₃₆O₁₀

Molecular Weight

544.6 g/mol

InChI Key

YWLXLRUDGLRYDR-NLQSSOKFSA-N

1 2D Structure

8-Epi-10-Deacetylbaccatin III

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22?,24-,27-,28-,29+/m0/s1

2.1.3 InChI Key

YWLXLRUDGLRYDR-NLQSSOKFSA-N

2.1.4 Canonical SMILES

CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O

2.1.5 Isomeric SMILES

CC1=C2[C@H](C(=O)[C@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 92999-93-4

2. Dtxsid201347912

3. 7,11-methano-5h-cyclodeca(3,4)benz(1,2-b)oxet-5-one, 12b-(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-, (2ar-(2aalpha,4beta,4aalpha,6beta,9alpha,11alpha,12alpha,12aalpha,12balpha))-

2.3 Create Date

2014-09-13

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₃₆O₁₀
Molecular Weight	544.6 g/mol
XLogP3	0.6
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	5
Exact Mass	544.23084734 g/mol
Monoisotopic Mass	544.23084734 g/mol
Topological Polar Surface Area	160 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	1090
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1