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

C28H50O2 — CID 145230534

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

ethane;(3S,8S,10R)-17-[(5S)-6-hydroxy-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 145230534) has the molecular formula C28H50O2 and a molecular weight of 418.71 g/mol. Its IUPAC name is ethane;(3S,8S,10R)-17-[(5S)-6-hydroxy-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: ethane;(3S,8S,10R)-17-[(5S)-6-hydroxy-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 145230534
• Molecular Formula: C28H50O2
• Molecular Weight: 418.71 g/mol
• Exact Mass: 418.38
• IUPAC Name: ethane;(3S,8S,10R)-17-[(5S)-6-hydroxy-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC.C[C@H](CO)CCCCC1CCC2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)C3CCC12C
• InChI: InChI=1S/C26H44O2.C2H6/c1-18(17-27)6-4-5-7-19-9-11-23-22-10-8-20-16-21(28)12-14-26(20,3)24(22)13-15-25(19,23)2;1-2/h8,18-19,21-24,27-28H,4-7,9-17H2,1-3H3;1-2H3/t18-,19?,21-,22-,23?,24?,25?,26-;/m0./s1
• InChIKey: HWSHHRDGYVBNOH-PPFXUUKKSA-N
• XLogP: 7.14
• 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	418.71
LogP ≤ 5	7.14
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethane;(3S,8S,10R)-17-[(5S)-6-hydroxy-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 145230534) is ethane;(3S,8S,10R)-17-[(5S)-6-hydroxy-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for ethane;(3S,8S,10R)-17-[(5S)-6-hydroxy-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC.C[C@H](CO)CCCCC1CCC2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)C3CCC12C.

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

The InChIKey is HWSHHRDGYVBNOH-PPFXUUKKSA-N. The full InChI is InChI=1S/C26H44O2.C2H6/c1-18(17-27)6-4-5-7-19-9-11-23-22-10-8-20-16-21(28)12-14-26(20,3)24(22)13-15-25(19,23)2;1-2/h8,18-19,21-24,27-28H,4-7,9-17H2,1-3H3;1-2H3/t18-,19?,21-,22-,23?,24?,25?,26-;/m0./s1.

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

ethane;(3S,8S,10R)-17-[(5S)-6-hydroxy-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 418.71 g/mol, XLogP of 7.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(3S,8S,10R)-17-[(5S)-6-hydroxy-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 145230534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).