acetylene;4-[(3R,10S,13R,17S)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol

C25H43NO — CID 143964106

About acetylene;4-[(3R,10S,13R,17S)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol

acetylene;4-[(3R,10S,13R,17S)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol (PubChem CID 143964106) has the molecular formula C25H43NO and a molecular weight of 373.63 g/mol. Its IUPAC name is acetylene;4-[(3R,10S,13R,17S)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol.

Molecular Properties

• Compound Name: acetylene;4-[(3R,10S,13R,17S)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol
• PubChem CID: 143964106
• Molecular Formula: C25H43NO
• Molecular Weight: 373.63 g/mol
• Exact Mass: 373.33
• IUPAC Name: acetylene;4-[(3R,10S,13R,17S)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol
• SMILES: C#C.C[C@]12CC[C@@H](N)CC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2CCCCO
• InChI: InChI=1S/C23H41NO.C2H2/c1-22-13-11-21-19(20(22)9-7-16(22)5-3-4-14-25)8-6-17-15-18(24)10-12-23(17,21)2;1-2/h16-21,25H,3-15,24H2,1-2H3;1-2H/t16-,17?,18+,19?,20?,21?,22+,23-;/m0./s1
• InChIKey: YAKAPRGDEYTEEX-DBLUKIKASA-N
• XLogP: 5.38
• TPSA: 46.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	373.63
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;4-[(3R,10S,13R,17S)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol?

The IUPAC name of acetylene;4-[(3R,10S,13R,17S)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol (CID 143964106) is acetylene;4-[(3R,10S,13R,17S)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol.

What is the SMILES notation for acetylene;4-[(3R,10S,13R,17S)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol?

The canonical SMILES for acetylene;4-[(3R,10S,13R,17S)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol is C#C.C[C@]12CC[C@@H](N)CC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2CCCCO.

What is the InChIKey of acetylene;4-[(3R,10S,13R,17S)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol?

The InChIKey is YAKAPRGDEYTEEX-DBLUKIKASA-N. The full InChI is InChI=1S/C23H41NO.C2H2/c1-22-13-11-21-19(20(22)9-7-16(22)5-3-4-14-25)8-6-17-15-18(24)10-12-23(17,21)2;1-2/h16-21,25H,3-15,24H2,1-2H3;1-2H/t16-,17?,18+,19?,20?,21?,22+,23-;/m0./s1.

What are the key properties of acetylene;4-[(3R,10S,13R,17S)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol?

acetylene;4-[(3R,10S,13R,17S)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol has a molecular weight of 373.63 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;4-[(3R,10S,13R,17S)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol is sourced from PubChem (CID 143964106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).