(3R,10S,13S)-17-ethylidene-10,13-dimethyl-3-phosphoroso-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene

C21H31OP — CID 123878032

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

(3R,10S,13S)-17-ethylidene-10,13-dimethyl-3-phosphoroso-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene (PubChem CID 123878032) has the molecular formula C21H31OP and a molecular weight of 330.45 g/mol. Its IUPAC name is (3R,10S,13S)-17-ethylidene-10,13-dimethyl-3-phosphoroso-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (3R,10S,13S)-17-ethylidene-10,13-dimethyl-3-phosphoroso-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene
• PubChem CID: 123878032
• Molecular Formula: C21H31OP
• Molecular Weight: 330.45 g/mol
• Exact Mass: 330.21
• IUPAC Name: (3R,10S,13S)-17-ethylidene-10,13-dimethyl-3-phosphoroso-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene
• SMILES: CC=C1CCC2C3CCC4C[C@H](P=O)CC[C@]4(C)C3=CC[C@]12C
• InChI: InChI=1S/C21H31OP/c1-4-14-6-8-18-17-7-5-15-13-16(23-22)9-11-21(15,3)19(17)10-12-20(14,18)2/h4,10,15-18H,5-9,11-13H2,1-3H3/t15?,16-,17?,18?,20-,21+/m1/s1
• InChIKey: KZCOYCDFMPROGF-HXCHIXHASA-N
• XLogP: 6.56
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	330.45
LogP ≤ 5	6.56
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,10S,13S)-17-ethylidene-10,13-dimethyl-3-phosphoroso-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene?

The IUPAC name of (3R,10S,13S)-17-ethylidene-10,13-dimethyl-3-phosphoroso-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene (CID 123878032) is (3R,10S,13S)-17-ethylidene-10,13-dimethyl-3-phosphoroso-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene.

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

The canonical SMILES for (3R,10S,13S)-17-ethylidene-10,13-dimethyl-3-phosphoroso-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene is CC=C1CCC2C3CCC4C[C@H](P=O)CC[C@]4(C)C3=CC[C@]12C.

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

The InChIKey is KZCOYCDFMPROGF-HXCHIXHASA-N. The full InChI is InChI=1S/C21H31OP/c1-4-14-6-8-18-17-7-5-15-13-16(23-22)9-11-21(15,3)19(17)10-12-20(14,18)2/h4,10,15-18H,5-9,11-13H2,1-3H3/t15?,16-,17?,18?,20-,21+/m1/s1.

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

(3R,10S,13S)-17-ethylidene-10,13-dimethyl-3-phosphoroso-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene has a molecular weight of 330.45 g/mol, XLogP of 6.56, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,10S,13S)-17-ethylidene-10,13-dimethyl-3-phosphoroso-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 123878032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).