6-(10,13-dimethyl-3-sulfanyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhexan-2-ol;methanol

C27H48O3S — CID 171817102

About 6-(10,13-dimethyl-3-sulfanyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhexan-2-ol;methanol

6-(10,13-dimethyl-3-sulfanyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhexan-2-ol;methanol (PubChem CID 171817102) has the molecular formula C27H48O3S and a molecular weight of 452.75 g/mol. Its IUPAC name is 6-(10,13-dimethyl-3-sulfanyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhexan-2-ol;methanol.

Molecular Properties

• Compound Name: 6-(10,13-dimethyl-3-sulfanyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhexan-2-ol;methanol
• PubChem CID: 171817102
• Molecular Formula: C27H48O3S
• Molecular Weight: 452.75 g/mol
• Exact Mass: 452.33
• IUPAC Name: 6-(10,13-dimethyl-3-sulfanyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhexan-2-ol;methanol
• SMILES: CC(C)(O)CCCCC1CCC2C3CC=C4CC(OS)CCC4(C)C3CCC12C.CO
• InChI: InChI=1S/C26H44O2S.CH4O/c1-24(2,27)14-6-5-7-18-9-11-22-21-10-8-19-17-20(28-29)12-15-26(19,4)23(21)13-16-25(18,22)3;1-2/h8,18,20-23,27,29H,5-7,9-17H2,1-4H3;2H,1H3
• InChIKey: SOLRQOBHBNOCMS-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 49.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.75
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(10,13-dimethyl-3-sulfanyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhexan-2-ol;methanol?

The IUPAC name of 6-(10,13-dimethyl-3-sulfanyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhexan-2-ol;methanol (CID 171817102) is 6-(10,13-dimethyl-3-sulfanyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhexan-2-ol;methanol.

What is the SMILES notation for 6-(10,13-dimethyl-3-sulfanyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhexan-2-ol;methanol?

The canonical SMILES for 6-(10,13-dimethyl-3-sulfanyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhexan-2-ol;methanol is CC(C)(O)CCCCC1CCC2C3CC=C4CC(OS)CCC4(C)C3CCC12C.CO.

What is the InChIKey of 6-(10,13-dimethyl-3-sulfanyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhexan-2-ol;methanol?

The InChIKey is SOLRQOBHBNOCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O2S.CH4O/c1-24(2,27)14-6-5-7-18-9-11-22-21-10-8-19-17-20(28-29)12-15-26(19,4)23(21)13-16-25(18,22)3;1-2/h8,18,20-23,27,29H,5-7,9-17H2,1-4H3;2H,1H3.

What are the key properties of 6-(10,13-dimethyl-3-sulfanyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhexan-2-ol;methanol?

6-(10,13-dimethyl-3-sulfanyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhexan-2-ol;methanol has a molecular weight of 452.75 g/mol, XLogP of 6.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(10,13-dimethyl-3-sulfanyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhexan-2-ol;methanol is sourced from PubChem (CID 171817102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).