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

C28H50O2 — CID 145230509

About ethane;(17S)-17-[4-(1-hydroxycyclopropyl)butyl]-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;(17S)-17-[4-(1-hydroxycyclopropyl)butyl]-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 145230509) has the molecular formula C28H50O2 and a molecular weight of 418.71 g/mol. Its IUPAC name is ethane;(17S)-17-[4-(1-hydroxycyclopropyl)butyl]-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;(17S)-17-[4-(1-hydroxycyclopropyl)butyl]-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: 145230509
• Molecular Formula: C28H50O2
• Molecular Weight: 418.71 g/mol
• Exact Mass: 418.38
• IUPAC Name: ethane;(17S)-17-[4-(1-hydroxycyclopropyl)butyl]-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.CC12CCC(O)CC1CCC1C2CCC2(C)C1CC[C@@H]2CCCCC1(O)CC1
• InChI: InChI=1S/C26H44O2.C2H6/c1-24-14-11-23-21(8-6-19-17-20(27)10-13-25(19,23)2)22(24)9-7-18(24)5-3-4-12-26(28)15-16-26;1-2/h18-23,27-28H,3-17H2,1-2H3;1-2H3/t18-,19?,20?,21?,22?,23?,24?,25?;/m0./s1
• InChIKey: NEMYRTKBIJVDLA-FLTYGXGLSA-N
• XLogP: 7.12
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.71
LogP ≤ 5	7.12
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;(17S)-17-[4-(1-hydroxycyclopropyl)butyl]-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;(17S)-17-[4-(1-hydroxycyclopropyl)butyl]-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 145230509) is ethane;(17S)-17-[4-(1-hydroxycyclopropyl)butyl]-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;(17S)-17-[4-(1-hydroxycyclopropyl)butyl]-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;(17S)-17-[4-(1-hydroxycyclopropyl)butyl]-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.CC12CCC(O)CC1CCC1C2CCC2(C)C1CC[C@@H]2CCCCC1(O)CC1.

What is the InChIKey of ethane;(17S)-17-[4-(1-hydroxycyclopropyl)butyl]-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 NEMYRTKBIJVDLA-FLTYGXGLSA-N. The full InChI is InChI=1S/C26H44O2.C2H6/c1-24-14-11-23-21(8-6-19-17-20(27)10-13-25(19,23)2)22(24)9-7-18(24)5-3-4-12-26(28)15-16-26;1-2/h18-23,27-28H,3-17H2,1-2H3;1-2H3/t18-,19?,20?,21?,22?,23?,24?,25?;/m0./s1.

What are the key properties of ethane;(17S)-17-[4-(1-hydroxycyclopropyl)butyl]-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;(17S)-17-[4-(1-hydroxycyclopropyl)butyl]-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 418.71 g/mol, XLogP of 7.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(17S)-17-[4-(1-hydroxycyclopropyl)butyl]-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 145230509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).