2,3-dihydroxy-1-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]propan-1-one

C30H50O4 — CID 176655250

About 2,3-dihydroxy-1-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]propan-1-one

2,3-dihydroxy-1-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]propan-1-one (PubChem CID 176655250) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is 2,3-dihydroxy-1-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 2,3-dihydroxy-1-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]propan-1-one
• PubChem CID: 176655250
• Molecular Formula: C30H50O4
• Molecular Weight: 474.73 g/mol
• Exact Mass: 474.37
• IUPAC Name: 2,3-dihydroxy-1-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]propan-1-one
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC(C(=O)C(O)CO)[C@@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C30H50O4/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-15-21(32)16-26(28(34)27(33)17-31)30(20,5)25(22)13-14-29(23,24)4/h9,18-19,21-27,31-33H,6-8,10-17H2,1-5H3/t19-,21-,22+,23-,24+,25+,26?,27?,29-,30-/m1/s1
• InChIKey: FELZUZAIWPDPMI-WHFUGUIOSA-N
• XLogP: 5.54
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.73
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-1-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]propan-1-one?

The IUPAC name of 2,3-dihydroxy-1-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]propan-1-one (CID 176655250) is 2,3-dihydroxy-1-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]propan-1-one.

What is the SMILES notation for 2,3-dihydroxy-1-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]propan-1-one?

The canonical SMILES for 2,3-dihydroxy-1-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]propan-1-one is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC(C(=O)C(O)CO)[C@@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 2,3-dihydroxy-1-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]propan-1-one?

The InChIKey is FELZUZAIWPDPMI-WHFUGUIOSA-N. The full InChI is InChI=1S/C30H50O4/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-15-21(32)16-26(28(34)27(33)17-31)30(20,5)25(22)13-14-29(23,24)4/h9,18-19,21-27,31-33H,6-8,10-17H2,1-5H3/t19-,21-,22+,23-,24+,25+,26?,27?,29-,30-/m1/s1.

What are the key properties of 2,3-dihydroxy-1-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]propan-1-one?

2,3-dihydroxy-1-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]propan-1-one has a molecular weight of 474.73 g/mol, XLogP of 5.54, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydroxy-1-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]propan-1-one is sourced from PubChem (CID 176655250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).