(4-octylphenyl) (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)sulfanylformate

C42H66O2S — CID 3319144

About (4-octylphenyl) (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)sulfanylformate

(4-octylphenyl) (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)sulfanylformate (PubChem CID 3319144) has the molecular formula C42H66O2S and a molecular weight of 635.05 g/mol. Its IUPAC name is (4-octylphenyl) (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)sulfanylformate.

Molecular Properties

• Compound Name: (4-octylphenyl) (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)sulfanylformate
• PubChem CID: 3319144
• Molecular Formula: C42H66O2S
• Molecular Weight: 635.05 g/mol
• Exact Mass: 634.48
• IUPAC Name: (4-octylphenyl) (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)sulfanylformate
• SMILES: CCCCCCCCc1ccc(OC(=O)SC2CCC3(C)C(=CCC4C3CCC3(C)C(CCCCCCCC)CCC43)C2)cc1
• InChI: InChI=1S/C42H66O2S/c1-5-7-9-11-13-15-17-32-19-23-35(24-20-32)44-40(43)45-36-27-29-42(4)34(31-36)21-25-37-38-26-22-33(18-16-14-12-10-8-6-2)41(38,3)30-28-39(37)42/h19-21,23-24,33,36-39H,5-18,22,25-31H2,1-4H3
• InChIKey: QYMZLLNGYBQOQC-UHFFFAOYSA-N
• XLogP: 13.52
• TPSA: 26.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.05
LogP ≤ 5	13.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-octylphenyl) (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)sulfanylformate?

The IUPAC name of (4-octylphenyl) (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)sulfanylformate (CID 3319144) is (4-octylphenyl) (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)sulfanylformate.

What is the SMILES notation for (4-octylphenyl) (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)sulfanylformate?

The canonical SMILES for (4-octylphenyl) (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)sulfanylformate is CCCCCCCCc1ccc(OC(=O)SC2CCC3(C)C(=CCC4C3CCC3(C)C(CCCCCCCC)CCC43)C2)cc1.

What is the InChIKey of (4-octylphenyl) (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)sulfanylformate?

The InChIKey is QYMZLLNGYBQOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66O2S/c1-5-7-9-11-13-15-17-32-19-23-35(24-20-32)44-40(43)45-36-27-29-42(4)34(31-36)21-25-37-38-26-22-33(18-16-14-12-10-8-6-2)41(38,3)30-28-39(37)42/h19-21,23-24,33,36-39H,5-18,22,25-31H2,1-4H3.

What are the key properties of (4-octylphenyl) (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)sulfanylformate?

(4-octylphenyl) (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)sulfanylformate has a molecular weight of 635.05 g/mol, XLogP of 13.52, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4-octylphenyl) (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)sulfanylformate is sourced from PubChem (CID 3319144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).