(3S,8R,9S,10R,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol

C21H29NO — CID 140688079

About (3S,8R,9S,10R,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol

(3S,8R,9S,10R,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 140688079) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8R,9S,10R,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 140688079
• Molecular Formula: C21H29NO
• Molecular Weight: 311.47 g/mol
• Exact Mass: 311.22
• IUPAC Name: (3S,8R,9S,10R,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: [C-]#[N+]/C=C1/CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C21H29NO/c1-20-10-8-16(23)12-14(20)4-6-17-18-7-5-15(13-22-3)21(18,2)11-9-19(17)20/h4,13,16-19,23H,5-12H2,1-2H3/b15-13-/t16-,17-,18-,19-,20-,21+/m0/s1
• InChIKey: FQXYVPTUWYDZTM-XESKMVMESA-N
• XLogP: 5.11
• TPSA: 24.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	311.47
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,8R,9S,10R,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 140688079) is (3S,8R,9S,10R,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,8R,9S,10R,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,8R,9S,10R,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol is [C-]#[N+]/C=C1/CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (3S,8R,9S,10R,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is FQXYVPTUWYDZTM-XESKMVMESA-N. The full InChI is InChI=1S/C21H29NO/c1-20-10-8-16(23)12-14(20)4-6-17-18-7-5-15(13-22-3)21(18,2)11-9-19(17)20/h4,13,16-19,23H,5-12H2,1-2H3/b15-13-/t16-,17-,18-,19-,20-,21+/m0/s1.

What are the key properties of (3S,8R,9S,10R,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?

(3S,8R,9S,10R,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 311.47 g/mol, XLogP of 5.11, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R,9S,10R,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 140688079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).