[10,13-dimethyl-12-oxo-17-(5-oxohexan-2-yl)-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C27H40O4 — CID 77482268

IUPAC[10,13-dimethyl-12-oxo-17-(5-oxohexan-2-yl)-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)CCC(C)C1CCC2C3CCC4CC(OC(C)=O)CCC4(C)C3=CC(=O)C12C
InChIInChI=1S/C27H40O4/c1-16(6-7-17(2)28)22-10-11-23-21-9-8-19-14-20(31-18(3)29)12-13-26(19,4)24(21)15-25(30)27(22,23)5/h15-16,19-23H,6-14H2,1-5H3
InChIKeyPGWBQJFLQLTACZ-UHFFFAOYSA-N
MW428.61 g/mol
LogP5.68
Rot. Bonds5

About [10,13-dimethyl-12-oxo-17-(5-oxohexan-2-yl)-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[10,13-dimethyl-12-oxo-17-(5-oxohexan-2-yl)-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 77482268) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is [10,13-dimethyl-12-oxo-17-(5-oxohexan-2-yl)-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[10,13-dimethyl-12-oxo-17-(5-oxohexan-2-yl)-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID77482268
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Name[10,13-dimethyl-12-oxo-17-(5-oxohexan-2-yl)-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)CCC(C)C1CCC2C3CCC4CC(OC(C)=O)CCC4(C)C3=CC(=O)C12C
InChIInChI=1S/C27H40O4/c1-16(6-7-17(2)28)22-10-11-23-21-9-8-19-14-20(31-18(3)29)12-13-26(19,4)24(21)15-25(30)27(22,23)5/h15-16,19-23H,6-14H2,1-5H3
InChIKeyPGWBQJFLQLTACZ-UHFFFAOYSA-N
XLogP5.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [10,13-dimethyl-12-oxo-17-(5-oxohexan-2-yl)-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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

Launch Full Analysis

Related Compounds

methyl (4R)-4-[(3R,5R,8R,10S,13R,14S,17S)-3-ethoxycarbonyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 125029605
methyl (4R)-4-[(3R,5R,8S,10S,13R,14S)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 58321003
methyl (4R)-4-[(3S,5R,8S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 66657128
methyl (4R)-4-[(3R,5R,8S,10S,12S,13R,14S,17R)-3-acetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 166639716
[(3S,5S,8S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 15725468
methyl (4R)-4-[(3R,5R,8S,9S,10S,13R,14S,17R)-3-acetyloxy-9,10,13-trimethyl-12-oxo-2,3,4,5,6,7,8,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 138615983
methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 99597645
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 135056239
methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,17R)-3,12-diacetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 46830448
[(8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22296132
[(3R,5S,8S,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031824
[(3R,5R,8S,10S,13R,14S,17R)-11-amino-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 10530019

Frequently Asked Questions

What is the IUPAC name of [10,13-dimethyl-12-oxo-17-(5-oxohexan-2-yl)-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [10,13-dimethyl-12-oxo-17-(5-oxohexan-2-yl)-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 77482268) is [10,13-dimethyl-12-oxo-17-(5-oxohexan-2-yl)-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [10,13-dimethyl-12-oxo-17-(5-oxohexan-2-yl)-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [10,13-dimethyl-12-oxo-17-(5-oxohexan-2-yl)-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)CCC(C)C1CCC2C3CCC4CC(OC(C)=O)CCC4(C)C3=CC(=O)C12C.
What is the InChIKey of [10,13-dimethyl-12-oxo-17-(5-oxohexan-2-yl)-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is PGWBQJFLQLTACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O4/c1-16(6-7-17(2)28)22-10-11-23-21-9-8-19-14-20(31-18(3)29)12-13-26(19,4)24(21)15-25(30)27(22,23)5/h15-16,19-23H,6-14H2,1-5H3.
What are the key properties of [10,13-dimethyl-12-oxo-17-(5-oxohexan-2-yl)-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[10,13-dimethyl-12-oxo-17-(5-oxohexan-2-yl)-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 428.61 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [10,13-dimethyl-12-oxo-17-(5-oxohexan-2-yl)-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 77482268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).