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

C24H41NO — CID 22213745

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

1-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(propan-2-ylideneamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol (PubChem CID 22213745) has the molecular formula C24H41NO and a molecular weight of 359.60 g/mol. Its IUPAC name is 1-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(propan-2-ylideneamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol.

Molecular Properties

• Compound Name: 1-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(propan-2-ylideneamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
• PubChem CID: 22213745
• Molecular Formula: C24H41NO
• Molecular Weight: 359.60 g/mol
• Exact Mass: 359.32
• IUPAC Name: 1-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(propan-2-ylideneamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
• SMILES: CC(C)=NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)O)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C24H41NO/c1-15(2)25-18-10-12-23(4)17(14-18)6-7-19-21-9-8-20(16(3)26)24(21,5)13-11-22(19)23/h16-22,26H,6-14H2,1-5H3/t16?,17?,18?,19-,20+,21-,22-,23-,24+/m0/s1
• InChIKey: QRFNAMVNTMNDME-WRWVCIHISA-N
• XLogP: 5.88
• TPSA: 32.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	359.60
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(propan-2-ylideneamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol (CID 22213745) is 1-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(propan-2-ylideneamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol.

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

The canonical SMILES for 1-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(propan-2-ylideneamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol is CC(C)=NC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)O)[C@@]4(C)CC[C@@H]32)C1.

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

The InChIKey is QRFNAMVNTMNDME-WRWVCIHISA-N. The full InChI is InChI=1S/C24H41NO/c1-15(2)25-18-10-12-23(4)17(14-18)6-7-19-21-9-8-20(16(3)26)24(21,5)13-11-22(19)23/h16-22,26H,6-14H2,1-5H3/t16?,17?,18?,19-,20+,21-,22-,23-,24+/m0/s1.

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

1-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(propan-2-ylideneamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol has a molecular weight of 359.60 g/mol, XLogP of 5.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(propan-2-ylideneamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol is sourced from PubChem (CID 22213745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).