5-[[(10R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]pentanal

C31H52OS2 — CID 170108943

About 5-[[(10R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]pentanal

5-[[(10R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]pentanal (PubChem CID 170108943) has the molecular formula C31H52OS2 and a molecular weight of 504.89 g/mol. Its IUPAC name is 5-[[(10R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]pentanal.

Molecular Properties

• Compound Name: 5-[[(10R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]pentanal
• PubChem CID: 170108943
• Molecular Formula: C31H52OS2
• Molecular Weight: 504.89 g/mol
• Exact Mass: 504.35
• IUPAC Name: 5-[[(10R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]pentanal
• SMILES: CC(C)CCCCC1CCC2C3CC=C4CC(SSCCCCC=O)CC[C@]4(C)C3CCC12C
• InChI: InChI=1S/C31H52OS2/c1-23(2)10-6-7-11-24-13-15-28-27-14-12-25-22-26(34-33-21-9-5-8-20-32)16-18-31(25,4)29(27)17-19-30(24,28)3/h12,20,23-24,26-29H,5-11,13-19,21-22H2,1-4H3/t24?,26?,27?,28?,29?,30?,31-/m0/s1
• InChIKey: VCTUHMFLHCOFLQ-HFFIGKOLSA-N
• XLogP: 9.90
• TPSA: 17.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.89
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(10R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]pentanal?

The IUPAC name of 5-[[(10R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]pentanal (CID 170108943) is 5-[[(10R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]pentanal.

What is the SMILES notation for 5-[[(10R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]pentanal?

The canonical SMILES for 5-[[(10R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]pentanal is CC(C)CCCCC1CCC2C3CC=C4CC(SSCCCCC=O)CC[C@]4(C)C3CCC12C.

What is the InChIKey of 5-[[(10R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]pentanal?

The InChIKey is VCTUHMFLHCOFLQ-HFFIGKOLSA-N. The full InChI is InChI=1S/C31H52OS2/c1-23(2)10-6-7-11-24-13-15-28-27-14-12-25-22-26(34-33-21-9-5-8-20-32)16-18-31(25,4)29(27)17-19-30(24,28)3/h12,20,23-24,26-29H,5-11,13-19,21-22H2,1-4H3/t24?,26?,27?,28?,29?,30?,31-/m0/s1.

What are the key properties of 5-[[(10R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]pentanal?

5-[[(10R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]pentanal has a molecular weight of 504.89 g/mol, XLogP of 9.90, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(10R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]pentanal is sourced from PubChem (CID 170108943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).