(3R,5R,8S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-3-phosphoroso-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C24H39OP — CID 58320998

About (3R,5R,8S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-3-phosphoroso-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

(3R,5R,8S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-3-phosphoroso-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 58320998) has the molecular formula C24H39OP and a molecular weight of 374.55 g/mol. Its IUPAC name is (3R,5R,8S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-3-phosphoroso-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (3R,5R,8S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-3-phosphoroso-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 58320998
• Molecular Formula: C24H39OP
• Molecular Weight: 374.55 g/mol
• Exact Mass: 374.27
• IUPAC Name: (3R,5R,8S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-3-phosphoroso-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CCC[C@@H](C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](P=O)CC[C@]4(C)C3=CC[C@]12C
• InChI: InChI=1S/C24H39OP/c1-5-6-16(2)20-9-10-21-19-8-7-17-15-18(26-25)11-13-23(17,3)22(19)12-14-24(20,21)4/h12,16-21H,5-11,13-15H2,1-4H3/t16-,17-,18-,19+,20?,21+,23+,24-/m1/s1
• InChIKey: WRRQADRYILPUAL-BZYCZHDKSA-N
• XLogP: 7.66
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.55
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-3-phosphoroso-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of (3R,5R,8S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-3-phosphoroso-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 58320998) is (3R,5R,8S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-3-phosphoroso-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for (3R,5R,8S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-3-phosphoroso-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for (3R,5R,8S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-3-phosphoroso-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CCC[C@@H](C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](P=O)CC[C@]4(C)C3=CC[C@]12C.

What is the InChIKey of (3R,5R,8S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-3-phosphoroso-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is WRRQADRYILPUAL-BZYCZHDKSA-N. The full InChI is InChI=1S/C24H39OP/c1-5-6-16(2)20-9-10-21-19-8-7-17-15-18(26-25)11-13-23(17,3)22(19)12-14-24(20,21)4/h12,16-21H,5-11,13-15H2,1-4H3/t16-,17-,18-,19+,20?,21+,23+,24-/m1/s1.

What are the key properties of (3R,5R,8S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-3-phosphoroso-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

(3R,5R,8S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-3-phosphoroso-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 374.55 g/mol, XLogP of 7.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,8S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-3-phosphoroso-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 58320998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).