(5S,8S,9S,10S,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one

C21H29NO — CID 123544460

About (5S,8S,9S,10S,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one

(5S,8S,9S,10S,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one (PubChem CID 123544460) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is (5S,8S,9S,10S,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one.

Molecular Properties

• Compound Name: (5S,8S,9S,10S,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
• PubChem CID: 123544460
• Molecular Formula: C21H29NO
• Molecular Weight: 311.47 g/mol
• Exact Mass: 311.22
• IUPAC Name: (5S,8S,9S,10S,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
• SMILES: [C-]#[N+]/C=C1/CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3C(=O)C[C@]12C
• InChI: InChI=1S/C21H29NO/c1-20-11-5-4-6-14(20)7-9-16-17-10-8-15(13-22-3)21(17,2)12-18(23)19(16)20/h13-14,16-17,19H,4-12H2,1-2H3/b15-13-/t14-,16-,17-,19+,20-,21+/m0/s1
• InChIKey: OJZCXLYKFGFPAH-IEDQQIBPSA-N
• XLogP: 5.40
• TPSA: 21.43 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	311.47
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,8S,9S,10S,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one?

The IUPAC name of (5S,8S,9S,10S,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one (CID 123544460) is (5S,8S,9S,10S,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one.

What is the SMILES notation for (5S,8S,9S,10S,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one?

The canonical SMILES for (5S,8S,9S,10S,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one is [C-]#[N+]/C=C1/CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3C(=O)C[C@]12C.

What is the InChIKey of (5S,8S,9S,10S,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one?

The InChIKey is OJZCXLYKFGFPAH-IEDQQIBPSA-N. The full InChI is InChI=1S/C21H29NO/c1-20-11-5-4-6-14(20)7-9-16-17-10-8-15(13-22-3)21(17,2)12-18(23)19(16)20/h13-14,16-17,19H,4-12H2,1-2H3/b15-13-/t14-,16-,17-,19+,20-,21+/m0/s1.

What are the key properties of (5S,8S,9S,10S,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one?

(5S,8S,9S,10S,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one has a molecular weight of 311.47 g/mol, XLogP of 5.40, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S,9S,10S,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 123544460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).