[(3S,5S,8R,9S,10S,12S,13S,14S,17R)-3-acetyl-17-[(2E)-5,5-diphenylpenta-2,4-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate

C40H50O3 — CID 99573695

About [(3S,5S,8R,9S,10S,12S,13S,14S,17R)-3-acetyl-17-[(2E)-5,5-diphenylpenta-2,4-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate

[(3S,5S,8R,9S,10S,12S,13S,14S,17R)-3-acetyl-17-[(2E)-5,5-diphenylpenta-2,4-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate (PubChem CID 99573695) has the molecular formula C40H50O3 and a molecular weight of 578.84 g/mol. Its IUPAC name is [(3S,5S,8R,9S,10S,12S,13S,14S,17R)-3-acetyl-17-[(2E)-5,5-diphenylpenta-2,4-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate.

Molecular Properties

• Compound Name: [(3S,5S,8R,9S,10S,12S,13S,14S,17R)-3-acetyl-17-[(2E)-5,5-diphenylpenta-2,4-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
• PubChem CID: 99573695
• Molecular Formula: C40H50O3
• Molecular Weight: 578.84 g/mol
• Exact Mass: 578.38
• IUPAC Name: [(3S,5S,8R,9S,10S,12S,13S,14S,17R)-3-acetyl-17-[(2E)-5,5-diphenylpenta-2,4-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
• SMILES: CC(=O)O[C@H]1C[C@H]2[C@@H](CC[C@H]3C[C@@H](C(C)=O)CC[C@@]32C)[C@@H]2CC[C@H](/C(C)=C/C=C(c3ccccc3)c3ccccc3)[C@@]12C
• InChI: InChI=1S/C40H50O3/c1-26(16-18-33(29-12-8-6-9-13-29)30-14-10-7-11-15-30)35-20-21-36-34-19-17-32-24-31(27(2)41)22-23-39(32,4)37(34)25-38(40(35,36)5)43-28(3)42/h6-16,18,31-32,34-38H,17,19-25H2,1-5H3/b26-16+/t31-,32-,34-,35+,36-,37-,38-,39-,40+/m0/s1
• InChIKey: DUHXRILIXFGISQ-NTKOLFJFSA-N
• XLogP: 9.47
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.84
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8R,9S,10S,12S,13S,14S,17R)-3-acetyl-17-[(2E)-5,5-diphenylpenta-2,4-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate?

The IUPAC name of [(3S,5S,8R,9S,10S,12S,13S,14S,17R)-3-acetyl-17-[(2E)-5,5-diphenylpenta-2,4-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate (CID 99573695) is [(3S,5S,8R,9S,10S,12S,13S,14S,17R)-3-acetyl-17-[(2E)-5,5-diphenylpenta-2,4-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate.

What is the SMILES notation for [(3S,5S,8R,9S,10S,12S,13S,14S,17R)-3-acetyl-17-[(2E)-5,5-diphenylpenta-2,4-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate?

The canonical SMILES for [(3S,5S,8R,9S,10S,12S,13S,14S,17R)-3-acetyl-17-[(2E)-5,5-diphenylpenta-2,4-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate is CC(=O)O[C@H]1C[C@H]2[C@@H](CC[C@H]3C[C@@H](C(C)=O)CC[C@@]32C)[C@@H]2CC[C@H](/C(C)=C/C=C(c3ccccc3)c3ccccc3)[C@@]12C.

What is the InChIKey of [(3S,5S,8R,9S,10S,12S,13S,14S,17R)-3-acetyl-17-[(2E)-5,5-diphenylpenta-2,4-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate?

The InChIKey is DUHXRILIXFGISQ-NTKOLFJFSA-N. The full InChI is InChI=1S/C40H50O3/c1-26(16-18-33(29-12-8-6-9-13-29)30-14-10-7-11-15-30)35-20-21-36-34-19-17-32-24-31(27(2)41)22-23-39(32,4)37(34)25-38(40(35,36)5)43-28(3)42/h6-16,18,31-32,34-38H,17,19-25H2,1-5H3/b26-16+/t31-,32-,34-,35+,36-,37-,38-,39-,40+/m0/s1.

What are the key properties of [(3S,5S,8R,9S,10S,12S,13S,14S,17R)-3-acetyl-17-[(2E)-5,5-diphenylpenta-2,4-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate?

[(3S,5S,8R,9S,10S,12S,13S,14S,17R)-3-acetyl-17-[(2E)-5,5-diphenylpenta-2,4-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate has a molecular weight of 578.84 g/mol, XLogP of 9.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S,8R,9S,10S,12S,13S,14S,17R)-3-acetyl-17-[(2E)-5,5-diphenylpenta-2,4-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate is sourced from PubChem (CID 99573695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).