11-[13-(3-fluoropropylsulfanyl)tridecoxy]-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

C35H61FO3S — CID 142045619

IUPAC11-[13-(3-fluoropropylsulfanyl)tridecoxy]-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCC12CC(OCCCCCCCCCCCCCSCCCF)C3C(CCC4CC(=O)CCC43C)C1CCC2O
InChIInChI=1S/C35H61FO3S/c1-34-20-19-28(37)25-27(34)15-16-29-30-17-18-32(38)35(30,2)26-31(33(29)34)39-22-12-10-8-6-4-3-5-7-9-11-13-23-40-24-14-21-36/h27,29-33,38H,3-26H2,1-2H3
InChIKeyIMSLMQHNLLSPJM-UHFFFAOYSA-N
MW580.94 g/mol
LogP9.34
Rot. Bonds18

About 11-[13-(3-fluoropropylsulfanyl)tridecoxy]-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

11-[13-(3-fluoropropylsulfanyl)tridecoxy]-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 142045619) has the molecular formula C35H61FO3S and a molecular weight of 580.94 g/mol. Its IUPAC name is 11-[13-(3-fluoropropylsulfanyl)tridecoxy]-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name11-[13-(3-fluoropropylsulfanyl)tridecoxy]-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
PubChem CID142045619
Molecular FormulaC35H61FO3S
Molecular Weight580.94 g/mol
Exact Mass580.43
IUPAC Name11-[13-(3-fluoropropylsulfanyl)tridecoxy]-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCC12CC(OCCCCCCCCCCCCCSCCCF)C3C(CCC4CC(=O)CCC43C)C1CCC2O
InChIInChI=1S/C35H61FO3S/c1-34-20-19-28(37)25-27(34)15-16-29-30-17-18-32(38)35(30,2)26-31(33(29)34)39-22-12-10-8-6-4-3-5-7-9-11-13-23-40-24-14-21-36/h27,29-33,38H,3-26H2,1-2H3
InChIKeyIMSLMQHNLLSPJM-UHFFFAOYSA-N
XLogP9.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.94
LogP ≤ 59.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-[13-(3-fluoropropylsulfanyl)tridecoxy]-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[13-(3-fluoropropylsulfanyl)tridecoxy]-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of 11-[13-(3-fluoropropylsulfanyl)tridecoxy]-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 142045619) is 11-[13-(3-fluoropropylsulfanyl)tridecoxy]-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 11-[13-(3-fluoropropylsulfanyl)tridecoxy]-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for 11-[13-(3-fluoropropylsulfanyl)tridecoxy]-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is CC12CC(OCCCCCCCCCCCCCSCCCF)C3C(CCC4CC(=O)CCC43C)C1CCC2O.
What is the InChIKey of 11-[13-(3-fluoropropylsulfanyl)tridecoxy]-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is IMSLMQHNLLSPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H61FO3S/c1-34-20-19-28(37)25-27(34)15-16-29-30-17-18-32(38)35(30,2)26-31(33(29)34)39-22-12-10-8-6-4-3-5-7-9-11-13-23-40-24-14-21-36/h27,29-33,38H,3-26H2,1-2H3.
What are the key properties of 11-[13-(3-fluoropropylsulfanyl)tridecoxy]-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
11-[13-(3-fluoropropylsulfanyl)tridecoxy]-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 580.94 g/mol, XLogP of 9.34, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[13-(3-fluoropropylsulfanyl)tridecoxy]-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 142045619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).