2-[2-[2-[2-[[(3S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl-methyl-sulfanylidene-λ4-sulfane

C36H64O4S2 — CID 135276611

About 2-[2-[2-[2-[[(3S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl-methyl-sulfanylidene-λ4-sulfane

2-[2-[2-[2-[[(3S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl-methyl-sulfanylidene-λ4-sulfane (PubChem CID 135276611) has the molecular formula C36H64O4S2 and a molecular weight of 625.04 g/mol. Its IUPAC name is 2-[2-[2-[2-[[(3S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl-methyl-sulfanylidene-λ4-sulfane.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[[(3S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl-methyl-sulfanylidene-λ4-sulfane
• PubChem CID: 135276611
• Molecular Formula: C36H64O4S2
• Molecular Weight: 625.04 g/mol
• Exact Mass: 624.42
• IUPAC Name: 2-[2-[2-[2-[[(3S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl-methyl-sulfanylidene-λ4-sulfane
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4C[C@@H](OCCOCCOCCOCCS(C)=S)CCC4(C)C3CCC12C
• InChI: InChI=1S/C36H64O4S2/c1-27(2)8-7-9-28(3)32-12-13-33-31-11-10-29-26-30(14-16-35(29,4)34(31)15-17-36(32,33)5)40-23-22-38-19-18-37-20-21-39-24-25-42(6)41/h10,27-28,30-34H,7-9,11-26H2,1-6H3/t28?,30-,31?,32?,33?,34?,35?,36?,42?/m0/s1
• InChIKey: BSHBRBVWYCBGHZ-UCUUWLRMSA-N
• XLogP: 8.17
• TPSA: 36.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.04
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 2-[2-[2-[2-[[(3S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl-methyl-sulfanylidene-λ4-sulfane?

The IUPAC name of 2-[2-[2-[2-[[(3S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl-methyl-sulfanylidene-λ4-sulfane (CID 135276611) is 2-[2-[2-[2-[[(3S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl-methyl-sulfanylidene-λ4-sulfane.

What is the SMILES notation for 2-[2-[2-[2-[[(3S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl-methyl-sulfanylidene-λ4-sulfane?

The canonical SMILES for 2-[2-[2-[2-[[(3S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl-methyl-sulfanylidene-λ4-sulfane is CC(C)CCCC(C)C1CCC2C3CC=C4C[C@@H](OCCOCCOCCOCCS(C)=S)CCC4(C)C3CCC12C.

What is the InChIKey of 2-[2-[2-[2-[[(3S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl-methyl-sulfanylidene-λ4-sulfane?

The InChIKey is BSHBRBVWYCBGHZ-UCUUWLRMSA-N. The full InChI is InChI=1S/C36H64O4S2/c1-27(2)8-7-9-28(3)32-12-13-33-31-11-10-29-26-30(14-16-35(29,4)34(31)15-17-36(32,33)5)40-23-22-38-19-18-37-20-21-39-24-25-42(6)41/h10,27-28,30-34H,7-9,11-26H2,1-6H3/t28?,30-,31?,32?,33?,34?,35?,36?,42?/m0/s1.

What are the key properties of 2-[2-[2-[2-[[(3S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl-methyl-sulfanylidene-λ4-sulfane?

2-[2-[2-[2-[[(3S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl-methyl-sulfanylidene-λ4-sulfane has a molecular weight of 625.04 g/mol, XLogP of 8.17, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[[(3S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl-methyl-sulfanylidene-λ4-sulfane is sourced from PubChem (CID 135276611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).