pentyl [(3S,10R,13R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylformate

C33H56O2S — CID 135639764

About pentyl [(3S,10R,13R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylformate

pentyl [(3S,10R,13R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylformate (PubChem CID 135639764) has the molecular formula C33H56O2S and a molecular weight of 516.88 g/mol. Its IUPAC name is pentyl [(3S,10R,13R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylformate.

Molecular Properties

• Compound Name: pentyl [(3S,10R,13R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylformate
• PubChem CID: 135639764
• Molecular Formula: C33H56O2S
• Molecular Weight: 516.88 g/mol
• Exact Mass: 516.40
• IUPAC Name: pentyl [(3S,10R,13R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylformate
• SMILES: CCCCCCCCC1CCC2C3CC=C4C[C@@H](SC(=O)OCCCCC)CC[C@]4(C)C3CC[C@]12C
• InChI: InChI=1S/C33H56O2S/c1-5-7-9-10-11-12-14-25-16-18-29-28-17-15-26-24-27(36-31(34)35-23-13-8-6-2)19-21-33(26,4)30(28)20-22-32(25,29)3/h15,25,27-30H,5-14,16-24H2,1-4H3/t25?,27-,28?,29?,30?,32+,33-/m0/s1
• InChIKey: UQHHSSJZGSONDE-BFEDBVIMSA-N
• XLogP: 10.74
• TPSA: 26.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.88
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pentyl [(3S,10R,13R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylformate?

The IUPAC name of pentyl [(3S,10R,13R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylformate (CID 135639764) is pentyl [(3S,10R,13R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylformate.

What is the SMILES notation for pentyl [(3S,10R,13R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylformate?

The canonical SMILES for pentyl [(3S,10R,13R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylformate is CCCCCCCCC1CCC2C3CC=C4C[C@@H](SC(=O)OCCCCC)CC[C@]4(C)C3CC[C@]12C.

What is the InChIKey of pentyl [(3S,10R,13R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylformate?

The InChIKey is UQHHSSJZGSONDE-BFEDBVIMSA-N. The full InChI is InChI=1S/C33H56O2S/c1-5-7-9-10-11-12-14-25-16-18-29-28-17-15-26-24-27(36-31(34)35-23-13-8-6-2)19-21-33(26,4)30(28)20-22-32(25,29)3/h15,25,27-30H,5-14,16-24H2,1-4H3/t25?,27-,28?,29?,30?,32+,33-/m0/s1.

What are the key properties of pentyl [(3S,10R,13R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylformate?

pentyl [(3S,10R,13R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylformate has a molecular weight of 516.88 g/mol, XLogP of 10.74, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for pentyl [(3S,10R,13R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylformate is sourced from PubChem (CID 135639764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).