[(3S,7S,10R,13S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] (Z)-heptadec-9-enoate

C36H58O4 — CID 10280982

IUPAC[(3S,7S,10R,13S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] (Z)-heptadec-9-enoate
SMILESCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC(O)C3C2CC[C@]2(C)C(=O)CCC32)C1
InChIInChI=1S/C36H58O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33(39)40-28-21-23-35(2)27(25-28)26-31(37)34-29-19-20-32(38)36(29,3)24-22-30(34)35/h10-11,26,28-31,34,37H,4-9,12-25H2,1-3H3/b11-10-/t28-,29?,30?,31?,34?,35-,36-/m0/s1
InChIKeySHJCQZOIQXJRDC-JJQCOERLSA-N
MW554.86 g/mol
LogP9.05
Rot. Bonds15

About [(3S,7S,10R,13S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] (Z)-heptadec-9-enoate

[(3S,7S,10R,13S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] (Z)-heptadec-9-enoate (PubChem CID 10280982) has the molecular formula C36H58O4 and a molecular weight of 554.86 g/mol. Its IUPAC name is [(3S,7S,10R,13S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] (Z)-heptadec-9-enoate.

Molecular Properties

Compound Name[(3S,7S,10R,13S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] (Z)-heptadec-9-enoate
PubChem CID10280982
Molecular FormulaC36H58O4
Molecular Weight554.86 g/mol
Exact Mass554.43
IUPAC Name[(3S,7S,10R,13S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] (Z)-heptadec-9-enoate
SMILESCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC(O)C3C2CC[C@]2(C)C(=O)CCC32)C1
InChIInChI=1S/C36H58O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33(39)40-28-21-23-35(2)27(25-28)26-31(37)34-29-19-20-32(38)36(29,3)24-22-30(34)35/h10-11,26,28-31,34,37H,4-9,12-25H2,1-3H3/b11-10-/t28-,29?,30?,31?,34?,35-,36-/m0/s1
InChIKeySHJCQZOIQXJRDC-JJQCOERLSA-N
XLogP9.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.86
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S,7S,10R,13S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] (Z)-heptadec-9-enoate with MolForge

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

Launch Full Analysis

Related Compounds

[(3S,7S,10R,13S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] butanoate
CID 10270782
[(3R,8S,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] heptanoate
CID 7284992
[(3R,8R,9R,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] heptanoate
CID 11893678
[(3R,8S,9R,10R,13R,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] heptanoate
CID 124897796
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate
CID 57034374
[(8R,9R,10R,13S,14S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 57162212
[(8R,9S,10R,13S,14S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 170987990
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] undec-10-enoate
CID 57331931
[(3S,8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-7-yl] butanoate
CID 45092556
[(3S,7S,10R,13S)-3-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-7-yl] butanoate
CID 10180173
(3R,7S,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 11544015
(3R,7R,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 12011802

Frequently Asked Questions

What is the IUPAC name of [(3S,7S,10R,13S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] (Z)-heptadec-9-enoate?
The IUPAC name of [(3S,7S,10R,13S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] (Z)-heptadec-9-enoate (CID 10280982) is [(3S,7S,10R,13S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] (Z)-heptadec-9-enoate.
What is the SMILES notation for [(3S,7S,10R,13S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] (Z)-heptadec-9-enoate?
The canonical SMILES for [(3S,7S,10R,13S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] (Z)-heptadec-9-enoate is CCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC(O)C3C2CC[C@]2(C)C(=O)CCC32)C1.
What is the InChIKey of [(3S,7S,10R,13S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] (Z)-heptadec-9-enoate?
The InChIKey is SHJCQZOIQXJRDC-JJQCOERLSA-N. The full InChI is InChI=1S/C36H58O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33(39)40-28-21-23-35(2)27(25-28)26-31(37)34-29-19-20-32(38)36(29,3)24-22-30(34)35/h10-11,26,28-31,34,37H,4-9,12-25H2,1-3H3/b11-10-/t28-,29?,30?,31?,34?,35-,36-/m0/s1.
What are the key properties of [(3S,7S,10R,13S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] (Z)-heptadec-9-enoate?
[(3S,7S,10R,13S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] (Z)-heptadec-9-enoate has a molecular weight of 554.86 g/mol, XLogP of 9.05, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,7S,10R,13S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] (Z)-heptadec-9-enoate is sourced from PubChem (CID 10280982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).