6-(3-acetyloxy-12-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid

C32H44O9 — CID 162955419

IUPAC6-(3-acetyloxy-12-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid
SMILESCC(=O)OC1CCC2(C)C3=C(C(=O)CC2C1(C)C)C1(C)C(=O)CC(C(C)CC(=O)CC(C)C(=O)O)C1(C)C(O)C3=O
InChIInChI=1S/C32H44O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-22(36)32(8)24-20(35)14-21-29(4,5)23(41-17(3)33)9-10-30(21,6)25(24)26(37)27(38)31(19,32)7/h15-16,19,21,23,27,38H,9-14H2,1-8H3,(H,39,40)
InChIKeyUCVMOQJIKVEFTE-UHFFFAOYSA-N
MW572.70 g/mol
LogP3.88
Rot. Bonds7

About 6-(3-acetyloxy-12-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid

6-(3-acetyloxy-12-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid (PubChem CID 162955419) has the molecular formula C32H44O9 and a molecular weight of 572.70 g/mol. Its IUPAC name is 6-(3-acetyloxy-12-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid.

Molecular Properties

Compound Name6-(3-acetyloxy-12-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid
PubChem CID162955419
Molecular FormulaC32H44O9
Molecular Weight572.70 g/mol
Exact Mass572.30
IUPAC Name6-(3-acetyloxy-12-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid
SMILESCC(=O)OC1CCC2(C)C3=C(C(=O)CC2C1(C)C)C1(C)C(=O)CC(C(C)CC(=O)CC(C)C(=O)O)C1(C)C(O)C3=O
InChIInChI=1S/C32H44O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-22(36)32(8)24-20(35)14-21-29(4,5)23(41-17(3)33)9-10-30(21,6)25(24)26(37)27(38)31(19,32)7/h15-16,19,21,23,27,38H,9-14H2,1-8H3,(H,39,40)
InChIKeyUCVMOQJIKVEFTE-UHFFFAOYSA-N
XLogP3.88
TPSA152.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.70
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-(3-acetyloxy-12-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid 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

(6S)-6-[(10R,12R,13S,14S,17S)-12-hydroxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
CID 154828146
methyl (6R)-6-[(3S,5R,10S,12S,13R,14R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate
CID 171319908
(6R)-6-[(3S,7S,10S,13R,14R,17R)-3-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
CID 46853393
butyl (6R)-6-[(3S,5R,10S,12S,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate
CID 54754513
(2R,6R)-6-[(3S,5R,7S,10S,12S,13R,14R,17R)-12-acetyloxy-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
CID 124504841
methyl (2S,6R)-2-methyl-4-oxo-6-[(3S,5R,7S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate
CID 162886465
methyl (2R,6R)-2-methyl-4-oxo-6-[(3S,5R,7S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate
CID 162886464
(2R,6R)-6-[(5R,7S,10S,12S,13R,14R,17R)-7,12-dihydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
CID 124518190
(4R)-4-[(3S,5R,10S,12S,13S,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 125037788
(4S,6R)-6-[(3S,5R,10S,12S,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid
CID 171935407
(2R,6S)-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
CID 162848896
(2R,6R)-6-[(3S,5R,10S,12S,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10-trimethyl-7,11,15-trioxo-1,2,3,5,6,12,13,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
CID 162938697

Frequently Asked Questions

What is the IUPAC name of 6-(3-acetyloxy-12-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid?
The IUPAC name of 6-(3-acetyloxy-12-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid (CID 162955419) is 6-(3-acetyloxy-12-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid.
What is the SMILES notation for 6-(3-acetyloxy-12-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid?
The canonical SMILES for 6-(3-acetyloxy-12-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid is CC(=O)OC1CCC2(C)C3=C(C(=O)CC2C1(C)C)C1(C)C(=O)CC(C(C)CC(=O)CC(C)C(=O)O)C1(C)C(O)C3=O.
What is the InChIKey of 6-(3-acetyloxy-12-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid?
The InChIKey is UCVMOQJIKVEFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-22(36)32(8)24-20(35)14-21-29(4,5)23(41-17(3)33)9-10-30(21,6)25(24)26(37)27(38)31(19,32)7/h15-16,19,21,23,27,38H,9-14H2,1-8H3,(H,39,40).
What are the key properties of 6-(3-acetyloxy-12-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid?
6-(3-acetyloxy-12-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid has a molecular weight of 572.70 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-acetyloxy-12-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid is sourced from PubChem (CID 162955419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).