epothilone C9

C26H39NO6S — CID 10918020

IUPAC(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(E)-3-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC[C@H]1CCC/C=C\C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/CO
InChIInChI=1S/C26H39NO6S/c1-16-10-8-6-7-9-11-21(19(14-28)12-20-15-34-18(3)27-20)33-23(30)13-22(29)26(4,5)25(32)17(2)24(16)31/h7,9,12,15-17,21-22,24,28-29,31H,6,8,10-11,13-14H2,1-5H3/b9-7-,19-12+/t16-,17+,21-,22-,24-/m0/s1
InChIKeyRPXWIALRKLAACL-PNJPVOQVSA-N
MW493.70 g/mol
LogP3.90
Rot. Bonds3

About epothilone C9

epothilone C9 (PubChem CID 10918020) has the molecular formula C26H39NO6S and a molecular weight of 493.70 g/mol. Its IUPAC name is (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(E)-3-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Nameepothilone C9
PubChem CID10918020
Molecular FormulaC26H39NO6S
Molecular Weight493.70 g/mol
Exact Mass493.25
IUPAC Name(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(E)-3-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC[C@H]1CCC/C=C\C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/CO
InChIInChI=1S/C26H39NO6S/c1-16-10-8-6-7-9-11-21(19(14-28)12-20-15-34-18(3)27-20)33-23(30)13-22(29)26(4,5)25(32)17(2)24(16)31/h7,9,12,15-17,21-22,24,28-29,31H,6,8,10-11,13-14H2,1-5H3/b9-7-,19-12+/t16-,17+,21-,22-,24-/m0/s1
InChIKeyRPXWIALRKLAACL-PNJPVOQVSA-N
XLogP3.90
TPSA145.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity752

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.70
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze epothilone C9 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of epothilone C9?
The IUPAC name of epothilone C9 (CID 10918020) is (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(E)-3-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for epothilone C9?
The canonical SMILES for epothilone C9 is C[C@H]1CCC/C=C\C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/CO.
What is the InChIKey of epothilone C9?
The InChIKey is RPXWIALRKLAACL-PNJPVOQVSA-N. The full InChI is InChI=1S/C26H39NO6S/c1-16-10-8-6-7-9-11-21(19(14-28)12-20-15-34-18(3)27-20)33-23(30)13-22(29)26(4,5)25(32)17(2)24(16)31/h7,9,12,15-17,21-22,24,28-29,31H,6,8,10-11,13-14H2,1-5H3/b9-7-,19-12+/t16-,17+,21-,22-,24-/m0/s1.
What are the key properties of epothilone C9?
epothilone C9 has a molecular weight of 493.70 g/mol, XLogP of 3.90, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for epothilone C9 is sourced from PubChem (CID 10918020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).