CAS 92999-93-4

1 2D Structure

CAS 92999-93-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S,2S,4S,7R,9S,10S,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-SKXCCXORSA-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. 10-desacetylbaccatin Iii

2. Mls001097700

3. Chembl1565880

4. Schembl11926902

5. Hms2270k09

6. 32981-86-5

7. Ncgc00247428-01

8. Smr000578098

2.3 Create Date

2006-10-26

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

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