(3R,8R,9S,10R,13S,14S,17Z)-17-(isocyanomethylidene)-3,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C22H31NO — CID 123550537

About (3R,8R,9S,10R,13S,14S,17Z)-17-(isocyanomethylidene)-3,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(3R,8R,9S,10R,13S,14S,17Z)-17-(isocyanomethylidene)-3,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 123550537) has the molecular formula C22H31NO and a molecular weight of 325.50 g/mol. Its IUPAC name is (3R,8R,9S,10R,13S,14S,17Z)-17-(isocyanomethylidene)-3,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3R,8R,9S,10R,13S,14S,17Z)-17-(isocyanomethylidene)-3,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 123550537
• Molecular Formula: C22H31NO
• Molecular Weight: 325.50 g/mol
• Exact Mass: 325.24
• IUPAC Name: (3R,8R,9S,10R,13S,14S,17Z)-17-(isocyanomethylidene)-3,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: [C-]#[N+]/C=C1/CC[C@H]2[C@@H]3CCC4=C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C22H31NO/c1-20(24)11-12-22(3)15(13-20)5-7-17-18-8-6-16(14-23-4)21(18,2)10-9-19(17)22/h13-14,17-19,24H,5-12H2,1-3H3/b16-14-/t17-,18-,19-,20+,21+,22-/m0/s1
• InChIKey: DAZRSQXUWKNFCI-DNDFXLIXSA-N
• XLogP: 5.50
• TPSA: 24.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	325.50
LogP ≤ 5	5.50
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 (3R,8R,9S,10R,13S,14S,17Z)-17-(isocyanomethylidene)-3,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3R,8R,9S,10R,13S,14S,17Z)-17-(isocyanomethylidene)-3,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 123550537) is (3R,8R,9S,10R,13S,14S,17Z)-17-(isocyanomethylidene)-3,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3R,8R,9S,10R,13S,14S,17Z)-17-(isocyanomethylidene)-3,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3R,8R,9S,10R,13S,14S,17Z)-17-(isocyanomethylidene)-3,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol is [C-]#[N+]/C=C1/CC[C@H]2[C@@H]3CCC4=C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is DAZRSQXUWKNFCI-DNDFXLIXSA-N. The full InChI is InChI=1S/C22H31NO/c1-20(24)11-12-22(3)15(13-20)5-7-17-18-8-6-16(14-23-4)21(18,2)10-9-19(17)22/h13-14,17-19,24H,5-12H2,1-3H3/b16-14-/t17-,18-,19-,20+,21+,22-/m0/s1.

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

(3R,8R,9S,10R,13S,14S,17Z)-17-(isocyanomethylidene)-3,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 325.50 g/mol, XLogP of 5.50, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8R,9S,10R,13S,14S,17Z)-17-(isocyanomethylidene)-3,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 123550537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).