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

C34H52OS — CID 154108719

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

O-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] benzenecarbothioate (PubChem CID 154108719) has the molecular formula C34H52OS and a molecular weight of 508.86 g/mol. Its IUPAC name is O-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] benzenecarbothioate.

Molecular Properties

• Compound Name: O-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] benzenecarbothioate
• PubChem CID: 154108719
• Molecular Formula: C34H52OS
• Molecular Weight: 508.86 g/mol
• Exact Mass: 508.37
• IUPAC Name: O-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] benzenecarbothioate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1C(OC(=S)c2ccccc2)C[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C34H52OS/c1-23(2)12-11-13-24(3)31-30(35-32(36)25-14-7-6-8-15-25)22-29-27-18-17-26-16-9-10-20-33(26,4)28(27)19-21-34(29,31)5/h6-8,14-15,23-24,26-31H,9-13,16-22H2,1-5H3/t24-,26?,27-,28+,29+,30?,31+,33+,34+/m1/s1
• InChIKey: VHMDHRVANRPAKI-QYPYMOHYSA-N
• XLogP: 9.87
• TPSA: 9.23 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.86
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of O-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] benzenecarbothioate (CID 154108719) is O-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] benzenecarbothioate.

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

The canonical SMILES for O-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] benzenecarbothioate is CC(C)CCC[C@@H](C)[C@H]1C(OC(=S)c2ccccc2)C[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is VHMDHRVANRPAKI-QYPYMOHYSA-N. The full InChI is InChI=1S/C34H52OS/c1-23(2)12-11-13-24(3)31-30(35-32(36)25-14-7-6-8-15-25)22-29-27-18-17-26-16-9-10-20-33(26,4)28(27)19-21-34(29,31)5/h6-8,14-15,23-24,26-31H,9-13,16-22H2,1-5H3/t24-,26?,27-,28+,29+,30?,31+,33+,34+/m1/s1.

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

O-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] benzenecarbothioate has a molecular weight of 508.86 g/mol, XLogP of 9.87, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for O-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] benzenecarbothioate is sourced from PubChem (CID 154108719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).