3-(2,2-dimethylbutyldisulfanyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C33H58S2 — CID 170106632

About 3-(2,2-dimethylbutyldisulfanyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

3-(2,2-dimethylbutyldisulfanyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 170106632) has the molecular formula C33H58S2 and a molecular weight of 518.96 g/mol. Its IUPAC name is 3-(2,2-dimethylbutyldisulfanyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: 3-(2,2-dimethylbutyldisulfanyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 170106632
• Molecular Formula: C33H58S2
• Molecular Weight: 518.96 g/mol
• Exact Mass: 518.40
• IUPAC Name: 3-(2,2-dimethylbutyldisulfanyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CCC(C)(C)CSSC1CCC2(C)C(=CCC3C2CCC2(C)C3CCC2[C@H](C)CCCC(C)C)C1
• InChI: InChI=1S/C33H58S2/c1-9-31(5,6)22-34-35-26-17-19-32(7)25(21-26)13-14-27-29-16-15-28(24(4)12-10-11-23(2)3)33(29,8)20-18-30(27)32/h13,23-24,26-30H,9-12,14-22H2,1-8H3/t24-,26?,27?,28?,29?,30?,32?,33?/m1/s1
• InChIKey: ZFGSUSYGWKZBAP-PSHBRHROSA-N
• XLogP: 11.21
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.96
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(2,2-dimethylbutyldisulfanyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 170106632) is 3-(2,2-dimethylbutyldisulfanyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

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

The canonical SMILES for 3-(2,2-dimethylbutyldisulfanyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CCC(C)(C)CSSC1CCC2(C)C(=CCC3C2CCC2(C)C3CCC2[C@H](C)CCCC(C)C)C1.

What is the InChIKey of 3-(2,2-dimethylbutyldisulfanyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is ZFGSUSYGWKZBAP-PSHBRHROSA-N. The full InChI is InChI=1S/C33H58S2/c1-9-31(5,6)22-34-35-26-17-19-32(7)25(21-26)13-14-27-29-16-15-28(24(4)12-10-11-23(2)3)33(29,8)20-18-30(27)32/h13,23-24,26-30H,9-12,14-22H2,1-8H3/t24-,26?,27?,28?,29?,30?,32?,33?/m1/s1.

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

3-(2,2-dimethylbutyldisulfanyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 518.96 g/mol, XLogP of 11.21, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2-dimethylbutyldisulfanyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 170106632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).