CAS 152044-54-7|EPO906|patupilone|@epothilone B|Epothilone B|(1S,3S,7R,10S,11R,12S,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo...

General Information

Structure

Molecular Formula

C₂₇H₄₁NO₆S

Molecular Mass

507.68254

Exact Mass

507.26545904

Charge

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

InChIKey

QXRSDHAAWVKZLJ-TYFQHMATSA-N

Canonic Smiles

O=C1O[C@@H](C[C@@H]2O[C@@]2(C)CCC[C@@H]([C@H]([C@@H](C(=O)C([C@@H](C1)O)(C)C)C)O)C)/C(=C/c1csc(n1)C)/C

Isomeric Smiles

C[C@H]1CCC[C@]2(C)O[C@H]2C[C@H](OC(=O)C[C@@H](O)C(C)(C)C(=O)[C@@H](C)[C@@H]1O)/C(=C/c1csc(C)n1)/C

Calculated Properties

JChem

Acid pKa

14.086929

H Acceptors

H Donor

LogD (pH = 5.5)

4.122024

LogD (pH = 7.4)

4.1227245

Log P

4.1227336

Molar Refractivity

134.76

Polarizability

53.40498

Polar Surface Area

109.25

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

3.7

LOG S

-5.17

Solubility (Water)

3.42e-03 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

EPO906patupiloneEpothilone BEPO 906

IUPAC Traditional name

@epothilone B

IUPAC name

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

Names and Identifiers

Registration numbers

PubChem CID

46936553

PubChem SID

46505629160966166

CAS Number

152044-54-7

Registration numbers

Properties

No Data Available

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