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

C28H52O2 — CID 145098045

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

ethane;(10S,13S)-17-[(1S)-1-hydroxyheptyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 145098045) has the molecular formula C28H52O2 and a molecular weight of 420.72 g/mol. Its IUPAC name is ethane;(10S,13S)-17-[(1S)-1-hydroxyheptyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: ethane;(10S,13S)-17-[(1S)-1-hydroxyheptyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 145098045
• Molecular Formula: C28H52O2
• Molecular Weight: 420.72 g/mol
• Exact Mass: 420.40
• IUPAC Name: ethane;(10S,13S)-17-[(1S)-1-hydroxyheptyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC.CCCCCC[C@H](O)C1CCC2C3CCC4CC(O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C26H46O2.C2H6/c1-4-5-6-7-8-24(28)23-12-11-21-20-10-9-18-17-19(27)13-15-25(18,2)22(20)14-16-26(21,23)3;1-2/h18-24,27-28H,4-17H2,1-3H3;1-2H3/t18?,19?,20?,21?,22?,23?,24-,25-,26-;/m0./s1
• InChIKey: SKAMRMKBQBVCRO-SJXJTJLCSA-N
• XLogP: 7.36
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.72
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethane;(10S,13S)-17-[(1S)-1-hydroxyheptyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 145098045) is ethane;(10S,13S)-17-[(1S)-1-hydroxyheptyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for ethane;(10S,13S)-17-[(1S)-1-hydroxyheptyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC.CCCCCC[C@H](O)C1CCC2C3CCC4CC(O)CC[C@]4(C)C3CC[C@@]21C.

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

The InChIKey is SKAMRMKBQBVCRO-SJXJTJLCSA-N. The full InChI is InChI=1S/C26H46O2.C2H6/c1-4-5-6-7-8-24(28)23-12-11-21-20-10-9-18-17-19(27)13-15-25(18,2)22(20)14-16-26(21,23)3;1-2/h18-24,27-28H,4-17H2,1-3H3;1-2H3/t18?,19?,20?,21?,22?,23?,24-,25-,26-;/m0./s1.

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

ethane;(10S,13S)-17-[(1S)-1-hydroxyheptyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 420.72 g/mol, XLogP of 7.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(10S,13S)-17-[(1S)-1-hydroxyheptyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 145098045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).