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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Epothilone b - epo906

Molecular Formula

C₂₇H₄₁NO₆S

Molecular Weight

507.7 g/mol

InChI Key

QXRSDHAAWVKZLJ-XJXAEKIHSA-N

1 2D Structure

Epothilone-B

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,3S,7S,10R,11R,12S,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

2.1.2 InChI

InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22+,24+,27-/m0/s1

2.1.3 InChI Key

QXRSDHAAWVKZLJ-XJXAEKIHSA-N

2.1.4 Canonical SMILES

CC1CCCC2(C(O2)CC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC3=CSC(=N3)C)C)C

2.1.5 Isomeric SMILES

C[C@H]1CCC[C@]2([C@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Epothilone B - Epo906

2.2.2 Other Synonyms

1. Epothilone B

2. Patupilone

3. Epo B

4. Epothilon B

2.3 Create Date

2012-06-21

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₄₁NO₆S
Molecular Weight	507.7 g/mol
XLogP3	4.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	2
Exact Mass	507.26545920 g/mol
Monoisotopic Mass	507.26545920 g/mol
Topological Polar Surface Area	138 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	816
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1