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Chemical structure of BMS 310705

GC74803

BMS 310705

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

BMS 310705 (21-Aminoepothilone B) is an analog of Epothilone B , targeting to malignancies such as ovarian, renal, bladder, and lung carcinoma

ChemicalCAS280578-49-6MW522.7FormulaC27H42N2O6S
CAS number
280578-49-6
Molecular weight
522.7
Formula
C27H42N2O6S
Solubility
DMSO： 100 mg/mL (191·31 mM; Need ultrasonic)
InChIKey
PFJFPBDHCFMQPN-RGJAOAFDSA-N
Catalogue number
GC74803
Brand
GLPBIO
Computed properties PubChem CID 9828138 · XLogP 2.7 · TPSA 164 Ų · H-bond donors 3
XLogP
2.7
TPSA
164 Ų
H-bond donors
3
H-bond acceptors
9
Rotatable bonds
3
Heavy atoms
36

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)CN)/C)C

Computed descriptors from PubChem (CID 9828138), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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