acetylene;ethane;(17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol

C23H39NO2 — CID 166083324

About acetylene;ethane;(17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol

acetylene;ethane;(17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 166083324) has the molecular formula C23H39NO2 and a molecular weight of 361.57 g/mol. Its IUPAC name is acetylene;ethane;(17E)-17-hydroxyimino-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: acetylene;ethane;(17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 166083324
• Molecular Formula: C23H39NO2
• Molecular Weight: 361.57 g/mol
• Exact Mass: 361.30
• IUPAC Name: acetylene;ethane;(17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: C#C.CC.CC12CCC3C(CCC4CC(O)CCC43C)C1CC/C2=N\O
• InChI: InChI=1S/C19H31NO2.C2H6.C2H2/c1-18-9-7-13(21)11-12(18)3-4-14-15-5-6-17(20-22)19(15,2)10-8-16(14)18;2*1-2/h12-16,21-22H,3-11H2,1-2H3;1-2H3;1-2H/b20-17+
• InChIKey: NOXHCWPJRSYNPX-NNIZZXHBSA-N
• XLogP: 5.50
• TPSA: 52.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	361.57
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;(17E)-17-hydroxyimino-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 acetylene;ethane;(17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 166083324) is acetylene;ethane;(17E)-17-hydroxyimino-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 acetylene;ethane;(17E)-17-hydroxyimino-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 acetylene;ethane;(17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol is C#C.CC.CC12CCC3C(CCC4CC(O)CCC43C)C1CC/C2=N\O.

What is the InChIKey of acetylene;ethane;(17E)-17-hydroxyimino-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 NOXHCWPJRSYNPX-NNIZZXHBSA-N. The full InChI is InChI=1S/C19H31NO2.C2H6.C2H2/c1-18-9-7-13(21)11-12(18)3-4-14-15-5-6-17(20-22)19(15,2)10-8-16(14)18;2*1-2/h12-16,21-22H,3-11H2,1-2H3;1-2H3;1-2H/b20-17+;;.

What are the key properties of acetylene;ethane;(17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol?

acetylene;ethane;(17E)-17-hydroxyimino-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 361.57 g/mol, XLogP of 5.50, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;ethane;(17E)-17-hydroxyimino-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 166083324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).