(3R,5R,8R,9S,10S,13S,14S,17Z)-17-(1-isocyanoethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol

C22H33NO — CID 157240409

About (3R,5R,8R,9S,10S,13S,14S,17Z)-17-(1-isocyanoethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3R,5R,8R,9S,10S,13S,14S,17Z)-17-(1-isocyanoethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 157240409) has the molecular formula C22H33NO and a molecular weight of 327.51 g/mol. Its IUPAC name is (3R,5R,8R,9S,10S,13S,14S,17Z)-17-(1-isocyanoethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3R,5R,8R,9S,10S,13S,14S,17Z)-17-(1-isocyanoethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 157240409
• Molecular Formula: C22H33NO
• Molecular Weight: 327.51 g/mol
• Exact Mass: 327.26
• IUPAC Name: (3R,5R,8R,9S,10S,13S,14S,17Z)-17-(1-isocyanoethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: [C-]#[N+]/C(C)=C1/CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C22H33NO/c1-14(23-4)18-7-8-19-17-6-5-15-13-16(24)9-11-21(15,2)20(17)10-12-22(18,19)3/h15-17,19-20,24H,5-13H2,1-3H3/b18-14-/t15-,16-,17+,19+,20+,21+,22-/m1/s1
• InChIKey: SBCWLEHLMXYYAG-FMHWZGQMSA-N
• XLogP: 5.58
• 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	327.51
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
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 (3R,5R,8R,9S,10S,13S,14S,17Z)-17-(1-isocyanoethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3R,5R,8R,9S,10S,13S,14S,17Z)-17-(1-isocyanoethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 157240409) is (3R,5R,8R,9S,10S,13S,14S,17Z)-17-(1-isocyanoethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3R,5R,8R,9S,10S,13S,14S,17Z)-17-(1-isocyanoethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol?

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

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

The InChIKey is SBCWLEHLMXYYAG-FMHWZGQMSA-N. The full InChI is InChI=1S/C22H33NO/c1-14(23-4)18-7-8-19-17-6-5-15-13-16(24)9-11-21(15,2)20(17)10-12-22(18,19)3/h15-17,19-20,24H,5-13H2,1-3H3/b18-14-/t15-,16-,17+,19+,20+,21+,22-/m1/s1.

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

(3R,5R,8R,9S,10S,13S,14S,17Z)-17-(1-isocyanoethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 327.51 g/mol, XLogP of 5.58, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,8R,9S,10S,13S,14S,17Z)-17-(1-isocyanoethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 157240409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).