5-[(2R)-2-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-5-methyl-4-propan-2-yloxolan-2-one

C30H48O3 — CID 163111124

About 5-[(2R)-2-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-5-methyl-4-propan-2-yloxolan-2-one

5-[(2R)-2-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-5-methyl-4-propan-2-yloxolan-2-one (PubChem CID 163111124) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is 5-[(2R)-2-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-5-methyl-4-propan-2-yloxolan-2-one.

Molecular Properties

• Compound Name: 5-[(2R)-2-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-5-methyl-4-propan-2-yloxolan-2-one
• PubChem CID: 163111124
• Molecular Formula: C30H48O3
• Molecular Weight: 456.71 g/mol
• Exact Mass: 456.36
• IUPAC Name: 5-[(2R)-2-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-5-methyl-4-propan-2-yloxolan-2-one
• SMILES: CC(C)C1CC(=O)OC1(C)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C30H48O3/c1-18(2)26-16-27(32)33-30(26,6)17-19(3)23-9-10-24-22-8-7-20-15-21(31)11-13-28(20,4)25(22)12-14-29(23,24)5/h7,18-19,21-26,31H,8-17H2,1-6H3/t19-,21+,22+,23-,24+,25+,26?,28+,29-,30?/m1/s1
• InChIKey: MHKTZHUQYYRLSC-YEPJRJKKSA-N
• XLogP: 6.93
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.71
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-5-methyl-4-propan-2-yloxolan-2-one?

The IUPAC name of 5-[(2R)-2-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-5-methyl-4-propan-2-yloxolan-2-one (CID 163111124) is 5-[(2R)-2-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-5-methyl-4-propan-2-yloxolan-2-one.

What is the SMILES notation for 5-[(2R)-2-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-5-methyl-4-propan-2-yloxolan-2-one?

The canonical SMILES for 5-[(2R)-2-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-5-methyl-4-propan-2-yloxolan-2-one is CC(C)C1CC(=O)OC1(C)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 5-[(2R)-2-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-5-methyl-4-propan-2-yloxolan-2-one?

The InChIKey is MHKTZHUQYYRLSC-YEPJRJKKSA-N. The full InChI is InChI=1S/C30H48O3/c1-18(2)26-16-27(32)33-30(26,6)17-19(3)23-9-10-24-22-8-7-20-15-21(31)11-13-28(20,4)25(22)12-14-29(23,24)5/h7,18-19,21-26,31H,8-17H2,1-6H3/t19-,21+,22+,23-,24+,25+,26?,28+,29-,30?/m1/s1.

What are the key properties of 5-[(2R)-2-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-5-methyl-4-propan-2-yloxolan-2-one?

5-[(2R)-2-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-5-methyl-4-propan-2-yloxolan-2-one has a molecular weight of 456.71 g/mol, XLogP of 6.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R)-2-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-5-methyl-4-propan-2-yloxolan-2-one is sourced from PubChem (CID 163111124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).