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

C23H33NO — CID 162152159

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

(3S,5R,8S,9S,10S,13S,14S,17Z)-17-(1-isocyanoethylidene)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one (PubChem CID 162152159) has the molecular formula C23H33NO and a molecular weight of 339.52 g/mol. Its IUPAC name is (3S,5R,8S,9S,10S,13S,14S,17Z)-17-(1-isocyanoethylidene)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one.

Molecular Properties

• Compound Name: (3S,5R,8S,9S,10S,13S,14S,17Z)-17-(1-isocyanoethylidene)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
• PubChem CID: 162152159
• Molecular Formula: C23H33NO
• Molecular Weight: 339.52 g/mol
• Exact Mass: 339.26
• IUPAC Name: (3S,5R,8S,9S,10S,13S,14S,17Z)-17-(1-isocyanoethylidene)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
• SMILES: [C-]#[N+]/C(C)=C1/CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](C)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
• InChI: InChI=1S/C23H33NO/c1-14-10-11-22(3)16(12-14)6-7-17-19-9-8-18(15(2)24-5)23(19,4)13-20(25)21(17)22/h14,16-17,19,21H,6-13H2,1-4H3/b18-15-/t14-,16+,17-,19-,21+,22-,23+/m0/s1
• InChIKey: LQQGMPKLHLGISG-PLXJQCRMSA-N
• XLogP: 6.04
• TPSA: 21.43 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	339.52
LogP ≤ 5	6.04
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 (3S,5R,8S,9S,10S,13S,14S,17Z)-17-(1-isocyanoethylidene)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one?

The IUPAC name of (3S,5R,8S,9S,10S,13S,14S,17Z)-17-(1-isocyanoethylidene)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one (CID 162152159) is (3S,5R,8S,9S,10S,13S,14S,17Z)-17-(1-isocyanoethylidene)-3,10,13-trimethyl-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 (3S,5R,8S,9S,10S,13S,14S,17Z)-17-(1-isocyanoethylidene)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one?

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

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

The InChIKey is LQQGMPKLHLGISG-PLXJQCRMSA-N. The full InChI is InChI=1S/C23H33NO/c1-14-10-11-22(3)16(12-14)6-7-17-19-9-8-18(15(2)24-5)23(19,4)13-20(25)21(17)22/h14,16-17,19,21H,6-13H2,1-4H3/b18-15-/t14-,16+,17-,19-,21+,22-,23+/m0/s1.

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

(3S,5R,8S,9S,10S,13S,14S,17Z)-17-(1-isocyanoethylidene)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one has a molecular weight of 339.52 g/mol, XLogP of 6.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,8S,9S,10S,13S,14S,17Z)-17-(1-isocyanoethylidene)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 162152159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).