3-[2-(heptyldisulfanyl)ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

C27H42O2S2 — CID 145260998

About 3-[2-(heptyldisulfanyl)ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

3-[2-(heptyldisulfanyl)ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 145260998) has the molecular formula C27H42O2S2 and a molecular weight of 462.77 g/mol. Its IUPAC name is 3-[2-(heptyldisulfanyl)ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: 3-[2-(heptyldisulfanyl)ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
• PubChem CID: 145260998
• Molecular Formula: C27H42O2S2
• Molecular Weight: 462.77 g/mol
• Exact Mass: 462.26
• IUPAC Name: 3-[2-(heptyldisulfanyl)ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
• SMILES: CCCCCCCSSCCOc1ccc2c(c1)CCC1C2CCC2(C)C(O)CCC12
• InChI: InChI=1S/C27H42O2S2/c1-3-4-5-6-7-17-30-31-18-16-29-21-9-11-22-20(19-21)8-10-24-23(22)14-15-27(2)25(24)12-13-26(27)28/h9,11,19,23-26,28H,3-8,10,12-18H2,1-2H3
• InChIKey: STJLLHISHRAPRM-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.77
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(heptyldisulfanyl)ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?

The IUPAC name of 3-[2-(heptyldisulfanyl)ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (CID 145260998) is 3-[2-(heptyldisulfanyl)ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.

What is the SMILES notation for 3-[2-(heptyldisulfanyl)ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?

The canonical SMILES for 3-[2-(heptyldisulfanyl)ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is CCCCCCCSSCCOc1ccc2c(c1)CCC1C2CCC2(C)C(O)CCC12.

What is the InChIKey of 3-[2-(heptyldisulfanyl)ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?

The InChIKey is STJLLHISHRAPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O2S2/c1-3-4-5-6-7-17-30-31-18-16-29-21-9-11-22-20(19-21)8-10-24-23(22)14-15-27(2)25(24)12-13-26(27)28/h9,11,19,23-26,28H,3-8,10,12-18H2,1-2H3.

What are the key properties of 3-[2-(heptyldisulfanyl)ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?

3-[2-(heptyldisulfanyl)ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 462.77 g/mol, XLogP of 7.63, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(heptyldisulfanyl)ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 145260998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).