(3-benzylsulfanyl-5,10,13-trimethyl-4-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate

C29H38O3S — CID 564161

IUPAC(3-benzylsulfanyl-5,10,13-trimethyl-4-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
SMILESCC(=O)OC1CCC2C3CCC4(C)C(=O)C(SCc5ccccc5)=CCC4(C)C3CCC12C
InChIInChI=1S/C29H38O3S/c1-19(30)32-25-11-10-22-21-12-16-29(4)26(31)24(33-18-20-8-6-5-7-9-20)14-17-28(29,3)23(21)13-15-27(22,25)2/h5-9,14,21-23,25H,10-13,15-18H2,1-4H3
InChIKeyZUYOXNCABKZXMW-UHFFFAOYSA-N
MW466.69 g/mol
LogP6.96
Rot. Bonds4

About (3-benzylsulfanyl-5,10,13-trimethyl-4-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate

(3-benzylsulfanyl-5,10,13-trimethyl-4-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate (PubChem CID 564161) has the molecular formula C29H38O3S and a molecular weight of 466.69 g/mol. Its IUPAC name is (3-benzylsulfanyl-5,10,13-trimethyl-4-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate.

Molecular Properties

Compound Name(3-benzylsulfanyl-5,10,13-trimethyl-4-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
PubChem CID564161
Molecular FormulaC29H38O3S
Molecular Weight466.69 g/mol
Exact Mass466.25
IUPAC Name(3-benzylsulfanyl-5,10,13-trimethyl-4-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
SMILESCC(=O)OC1CCC2C3CCC4(C)C(=O)C(SCc5ccccc5)=CCC4(C)C3CCC12C
InChIInChI=1S/C29H38O3S/c1-19(30)32-25-11-10-22-21-12-16-29(4)26(31)24(33-18-20-8-6-5-7-9-20)14-17-28(29,3)23(21)13-15-27(22,25)2/h5-9,14,21-23,25H,10-13,15-18H2,1-4H3
InChIKeyZUYOXNCABKZXMW-UHFFFAOYSA-N
XLogP6.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.69
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3-benzylsulfanyl-5,10,13-trimethyl-4-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-benzylsulfanyl-5,10,13-trimethyl-4-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate?
The IUPAC name of (3-benzylsulfanyl-5,10,13-trimethyl-4-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate (CID 564161) is (3-benzylsulfanyl-5,10,13-trimethyl-4-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate.
What is the SMILES notation for (3-benzylsulfanyl-5,10,13-trimethyl-4-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate?
The canonical SMILES for (3-benzylsulfanyl-5,10,13-trimethyl-4-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate is CC(=O)OC1CCC2C3CCC4(C)C(=O)C(SCc5ccccc5)=CCC4(C)C3CCC12C.
What is the InChIKey of (3-benzylsulfanyl-5,10,13-trimethyl-4-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate?
The InChIKey is ZUYOXNCABKZXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O3S/c1-19(30)32-25-11-10-22-21-12-16-29(4)26(31)24(33-18-20-8-6-5-7-9-20)14-17-28(29,3)23(21)13-15-27(22,25)2/h5-9,14,21-23,25H,10-13,15-18H2,1-4H3.
What are the key properties of (3-benzylsulfanyl-5,10,13-trimethyl-4-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate?
(3-benzylsulfanyl-5,10,13-trimethyl-4-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate has a molecular weight of 466.69 g/mol, XLogP of 6.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzylsulfanyl-5,10,13-trimethyl-4-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate is sourced from PubChem (CID 564161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).