[1-(3,3-dimethyloxiran-2-yl)-3-(11-hydroxy-4,4,8,10,14-pentamethyl-3,16-dioxo-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl] acetate

C32H48O6 — CID 14036812

IUPAC[1-(3,3-dimethyloxiran-2-yl)-3-(11-hydroxy-4,4,8,10,14-pentamethyl-3,16-dioxo-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl] acetate
SMILESCC(=O)OC(CC(C)C1=C2CC(O)C3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1=O)C1OC1(C)C
InChIInChI=1S/C32H48O6/c1-17(14-22(37-18(2)33)27-29(5,6)38-27)25-19-15-20(34)26-30(7)12-11-24(36)28(3,4)23(30)10-13-31(26,8)32(19,9)16-21(25)35/h17,20,22-23,26-27,34H,10-16H2,1-9H3
InChIKeyKOOCQNIPRJEMDH-UHFFFAOYSA-N
MW528.73 g/mol
LogP5.59
Rot. Bonds5

About [1-(3,3-dimethyloxiran-2-yl)-3-(11-hydroxy-4,4,8,10,14-pentamethyl-3,16-dioxo-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl] acetate

[1-(3,3-dimethyloxiran-2-yl)-3-(11-hydroxy-4,4,8,10,14-pentamethyl-3,16-dioxo-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl] acetate (PubChem CID 14036812) has the molecular formula C32H48O6 and a molecular weight of 528.73 g/mol. Its IUPAC name is [1-(3,3-dimethyloxiran-2-yl)-3-(11-hydroxy-4,4,8,10,14-pentamethyl-3,16-dioxo-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl] acetate.

Molecular Properties

Compound Name[1-(3,3-dimethyloxiran-2-yl)-3-(11-hydroxy-4,4,8,10,14-pentamethyl-3,16-dioxo-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl] acetate
PubChem CID14036812
Molecular FormulaC32H48O6
Molecular Weight528.73 g/mol
Exact Mass528.35
IUPAC Name[1-(3,3-dimethyloxiran-2-yl)-3-(11-hydroxy-4,4,8,10,14-pentamethyl-3,16-dioxo-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl] acetate
SMILESCC(=O)OC(CC(C)C1=C2CC(O)C3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1=O)C1OC1(C)C
InChIInChI=1S/C32H48O6/c1-17(14-22(37-18(2)33)27-29(5,6)38-27)25-19-15-20(34)26-30(7)12-11-24(36)28(3,4)23(30)10-13-31(26,8)32(19,9)16-21(25)35/h17,20,22-23,26-27,34H,10-16H2,1-9H3
InChIKeyKOOCQNIPRJEMDH-UHFFFAOYSA-N
XLogP5.59
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [1-(3,3-dimethyloxiran-2-yl)-3-(11-hydroxy-4,4,8,10,14-pentamethyl-3,16-dioxo-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(3,3-dimethyloxiran-2-yl)-3-(11-hydroxy-4,4,8,10,14-pentamethyl-3,16-dioxo-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl] acetate?
The IUPAC name of [1-(3,3-dimethyloxiran-2-yl)-3-(11-hydroxy-4,4,8,10,14-pentamethyl-3,16-dioxo-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl] acetate (CID 14036812) is [1-(3,3-dimethyloxiran-2-yl)-3-(11-hydroxy-4,4,8,10,14-pentamethyl-3,16-dioxo-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl] acetate.
What is the SMILES notation for [1-(3,3-dimethyloxiran-2-yl)-3-(11-hydroxy-4,4,8,10,14-pentamethyl-3,16-dioxo-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl] acetate?
The canonical SMILES for [1-(3,3-dimethyloxiran-2-yl)-3-(11-hydroxy-4,4,8,10,14-pentamethyl-3,16-dioxo-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl] acetate is CC(=O)OC(CC(C)C1=C2CC(O)C3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1=O)C1OC1(C)C.
What is the InChIKey of [1-(3,3-dimethyloxiran-2-yl)-3-(11-hydroxy-4,4,8,10,14-pentamethyl-3,16-dioxo-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl] acetate?
The InChIKey is KOOCQNIPRJEMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O6/c1-17(14-22(37-18(2)33)27-29(5,6)38-27)25-19-15-20(34)26-30(7)12-11-24(36)28(3,4)23(30)10-13-31(26,8)32(19,9)16-21(25)35/h17,20,22-23,26-27,34H,10-16H2,1-9H3.
What are the key properties of [1-(3,3-dimethyloxiran-2-yl)-3-(11-hydroxy-4,4,8,10,14-pentamethyl-3,16-dioxo-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl] acetate?
[1-(3,3-dimethyloxiran-2-yl)-3-(11-hydroxy-4,4,8,10,14-pentamethyl-3,16-dioxo-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl] acetate has a molecular weight of 528.73 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,3-dimethyloxiran-2-yl)-3-(11-hydroxy-4,4,8,10,14-pentamethyl-3,16-dioxo-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl] acetate is sourced from PubChem (CID 14036812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).