[4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3,4-difluorobenzoate

C35H48F2O2 — CID 139470516

IUPAC[4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3,4-difluorobenzoate
SMILESCC(C)=CCCCC1CCC2C3=C(CCC12C)C1(C)CCC(OC(=O)c2ccc(F)c(F)c2)C(C)(C)C1CC3
InChIInChI=1S/C35H48F2O2/c1-22(2)9-7-8-10-24-12-14-26-25-13-16-30-33(3,4)31(39-32(38)23-11-15-28(36)29(37)21-23)18-20-35(30,6)27(25)17-19-34(24,26)5/h9,11,15,21,24,26,30-31H,7-8,10,12-14,16-20H2,1-6H3
InChIKeyVGFUSYOHXQDUOZ-UHFFFAOYSA-N
MW538.76 g/mol
LogP9.99
Rot. Bonds6

About [4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3,4-difluorobenzoate

[4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3,4-difluorobenzoate (PubChem CID 139470516) has the molecular formula C35H48F2O2 and a molecular weight of 538.76 g/mol. Its IUPAC name is [4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3,4-difluorobenzoate.

Molecular Properties

Compound Name[4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3,4-difluorobenzoate
PubChem CID139470516
Molecular FormulaC35H48F2O2
Molecular Weight538.76 g/mol
Exact Mass538.36
IUPAC Name[4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3,4-difluorobenzoate
SMILESCC(C)=CCCCC1CCC2C3=C(CCC12C)C1(C)CCC(OC(=O)c2ccc(F)c(F)c2)C(C)(C)C1CC3
InChIInChI=1S/C35H48F2O2/c1-22(2)9-7-8-10-24-12-14-26-25-13-16-30-33(3,4)31(39-32(38)23-11-15-28(36)29(37)21-23)18-20-35(30,6)27(25)17-19-34(24,26)5/h9,11,15,21,24,26,30-31H,7-8,10,12-14,16-20H2,1-6H3
InChIKeyVGFUSYOHXQDUOZ-UHFFFAOYSA-N
XLogP9.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.76
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3,4-difluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3,4-difluorobenzoate?
The IUPAC name of [4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3,4-difluorobenzoate (CID 139470516) is [4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3,4-difluorobenzoate.
What is the SMILES notation for [4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3,4-difluorobenzoate?
The canonical SMILES for [4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3,4-difluorobenzoate is CC(C)=CCCCC1CCC2C3=C(CCC12C)C1(C)CCC(OC(=O)c2ccc(F)c(F)c2)C(C)(C)C1CC3.
What is the InChIKey of [4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3,4-difluorobenzoate?
The InChIKey is VGFUSYOHXQDUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48F2O2/c1-22(2)9-7-8-10-24-12-14-26-25-13-16-30-33(3,4)31(39-32(38)23-11-15-28(36)29(37)21-23)18-20-35(30,6)27(25)17-19-34(24,26)5/h9,11,15,21,24,26,30-31H,7-8,10,12-14,16-20H2,1-6H3.
What are the key properties of [4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3,4-difluorobenzoate?
[4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3,4-difluorobenzoate has a molecular weight of 538.76 g/mol, XLogP of 9.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3,4-difluorobenzoate is sourced from PubChem (CID 139470516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).