[10,13-dimethyl-3-oxo-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

C28H36O3S — CID 635094

IUPAC[10,13-dimethyl-3-oxo-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)OC1CCC2C3CCC4=C(CSc5ccccc5)C(=O)CCC4(C)C3CCC12C
InChIInChI=1S/C28H36O3S/c1-18(29)31-26-12-11-22-20-9-10-23-21(17-32-19-7-5-4-6-8-19)25(30)14-16-27(23,2)24(20)13-15-28(22,26)3/h4-8,20,22,24,26H,9-17H2,1-3H3
InChIKeyKJGPRYFHKYFNDA-UHFFFAOYSA-N
MW452.66 g/mol
LogP6.61
Rot. Bonds4

About [10,13-dimethyl-3-oxo-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

[10,13-dimethyl-3-oxo-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 635094) has the molecular formula C28H36O3S and a molecular weight of 452.66 g/mol. Its IUPAC name is [10,13-dimethyl-3-oxo-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[10,13-dimethyl-3-oxo-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID635094
Molecular FormulaC28H36O3S
Molecular Weight452.66 g/mol
Exact Mass452.24
IUPAC Name[10,13-dimethyl-3-oxo-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)OC1CCC2C3CCC4=C(CSc5ccccc5)C(=O)CCC4(C)C3CCC12C
InChIInChI=1S/C28H36O3S/c1-18(29)31-26-12-11-22-20-9-10-23-21(17-32-19-7-5-4-6-8-19)25(30)14-16-27(23,2)24(20)13-15-28(22,26)3/h4-8,20,22,24,26H,9-17H2,1-3H3
InChIKeyKJGPRYFHKYFNDA-UHFFFAOYSA-N
XLogP6.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.66
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [10,13-dimethyl-3-oxo-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [10,13-dimethyl-3-oxo-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [10,13-dimethyl-3-oxo-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 635094) is [10,13-dimethyl-3-oxo-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [10,13-dimethyl-3-oxo-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [10,13-dimethyl-3-oxo-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)OC1CCC2C3CCC4=C(CSc5ccccc5)C(=O)CCC4(C)C3CCC12C.
What is the InChIKey of [10,13-dimethyl-3-oxo-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is KJGPRYFHKYFNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O3S/c1-18(29)31-26-12-11-22-20-9-10-23-21(17-32-19-7-5-4-6-8-19)25(30)14-16-27(23,2)24(20)13-15-28(22,26)3/h4-8,20,22,24,26H,9-17H2,1-3H3.
What are the key properties of [10,13-dimethyl-3-oxo-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
[10,13-dimethyl-3-oxo-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 452.66 g/mol, XLogP of 6.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [10,13-dimethyl-3-oxo-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 635094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).