O-[(10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methylsulfanylmethanethioate

C29H50OS2 — CID 134880826

About O-[(10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methylsulfanylmethanethioate

O-[(10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methylsulfanylmethanethioate (PubChem CID 134880826) has the molecular formula C29H50OS2 and a molecular weight of 478.85 g/mol. Its IUPAC name is O-[(10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methylsulfanylmethanethioate.

Molecular Properties

• Compound Name: O-[(10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methylsulfanylmethanethioate
• PubChem CID: 134880826
• Molecular Formula: C29H50OS2
• Molecular Weight: 478.85 g/mol
• Exact Mass: 478.33
• IUPAC Name: O-[(10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methylsulfanylmethanethioate
• SMILES: CSC(=S)OC1CC[C@@]2(C)C(CCC3C4CCC(C(C)CCCC(C)C)[C@@]4(C)CCC32)C1
• InChI: InChI=1S/C29H50OS2/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(30-27(31)32-6)14-16-28(21,4)26(23)15-17-29(24,25)5/h19-26H,7-18H2,1-6H3/t20?,21?,22?,23?,24?,25?,26?,28-,29+/m0/s1
• InChIKey: ABWRTQKOKFBTFA-SDEHVBLXSA-N
• XLogP: 9.14
• TPSA: 9.23 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.85
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of O-[(10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methylsulfanylmethanethioate?

The IUPAC name of O-[(10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methylsulfanylmethanethioate (CID 134880826) is O-[(10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methylsulfanylmethanethioate.

What is the SMILES notation for O-[(10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methylsulfanylmethanethioate?

The canonical SMILES for O-[(10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methylsulfanylmethanethioate is CSC(=S)OC1CC[C@@]2(C)C(CCC3C4CCC(C(C)CCCC(C)C)[C@@]4(C)CCC32)C1.

What is the InChIKey of O-[(10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methylsulfanylmethanethioate?

The InChIKey is ABWRTQKOKFBTFA-SDEHVBLXSA-N. The full InChI is InChI=1S/C29H50OS2/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(30-27(31)32-6)14-16-28(21,4)26(23)15-17-29(24,25)5/h19-26H,7-18H2,1-6H3/t20?,21?,22?,23?,24?,25?,26?,28-,29+/m0/s1.

What are the key properties of O-[(10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methylsulfanylmethanethioate?

O-[(10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methylsulfanylmethanethioate has a molecular weight of 478.85 g/mol, XLogP of 9.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for O-[(10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methylsulfanylmethanethioate is sourced from PubChem (CID 134880826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).