[(7R,13S,17S)-3-hydroxy-13-methyl-7-(9-pentylsulfanylnonyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

C34H54O3S — CID 58019162

About [(7R,13S,17S)-3-hydroxy-13-methyl-7-(9-pentylsulfanylnonyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

[(7R,13S,17S)-3-hydroxy-13-methyl-7-(9-pentylsulfanylnonyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 58019162) has the molecular formula C34H54O3S and a molecular weight of 542.87 g/mol. Its IUPAC name is [(7R,13S,17S)-3-hydroxy-13-methyl-7-(9-pentylsulfanylnonyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

• Compound Name: [(7R,13S,17S)-3-hydroxy-13-methyl-7-(9-pentylsulfanylnonyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
• PubChem CID: 58019162
• Molecular Formula: C34H54O3S
• Molecular Weight: 542.87 g/mol
• Exact Mass: 542.38
• IUPAC Name: [(7R,13S,17S)-3-hydroxy-13-methyl-7-(9-pentylsulfanylnonyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
• SMILES: CCCCCSCCCCCCCCCC1Cc2cc(O)ccc2C2CC[C@@]3(C)C(CC[C@@H]3OC(C)=O)C12
• InChI: InChI=1S/C34H54O3S/c1-4-5-12-21-38-22-13-10-8-6-7-9-11-14-26-23-27-24-28(36)15-16-29(27)30-19-20-34(3)31(33(26)30)17-18-32(34)37-25(2)35/h15-16,24,26,30-33,36H,4-14,17-23H2,1-3H3/t26?,30?,31?,32-,33?,34-/m0/s1
• InChIKey: MVDFJTARBSSLBM-OMOJBNJDSA-N
• XLogP: 9.45
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.87
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7R,13S,17S)-3-hydroxy-13-methyl-7-(9-pentylsulfanylnonyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?

The IUPAC name of [(7R,13S,17S)-3-hydroxy-13-methyl-7-(9-pentylsulfanylnonyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 58019162) is [(7R,13S,17S)-3-hydroxy-13-methyl-7-(9-pentylsulfanylnonyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

What is the SMILES notation for [(7R,13S,17S)-3-hydroxy-13-methyl-7-(9-pentylsulfanylnonyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?

The canonical SMILES for [(7R,13S,17S)-3-hydroxy-13-methyl-7-(9-pentylsulfanylnonyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is CCCCCSCCCCCCCCCC1Cc2cc(O)ccc2C2CC[C@@]3(C)C(CC[C@@H]3OC(C)=O)C12.

What is the InChIKey of [(7R,13S,17S)-3-hydroxy-13-methyl-7-(9-pentylsulfanylnonyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?

The InChIKey is MVDFJTARBSSLBM-OMOJBNJDSA-N. The full InChI is InChI=1S/C34H54O3S/c1-4-5-12-21-38-22-13-10-8-6-7-9-11-14-26-23-27-24-28(36)15-16-29(27)30-19-20-34(3)31(33(26)30)17-18-32(34)37-25(2)35/h15-16,24,26,30-33,36H,4-14,17-23H2,1-3H3/t26?,30?,31?,32-,33?,34-/m0/s1.

What are the key properties of [(7R,13S,17S)-3-hydroxy-13-methyl-7-(9-pentylsulfanylnonyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?

[(7R,13S,17S)-3-hydroxy-13-methyl-7-(9-pentylsulfanylnonyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 542.87 g/mol, XLogP of 9.45, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R,13S,17S)-3-hydroxy-13-methyl-7-(9-pentylsulfanylnonyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 58019162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).