4-[[[4-[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]methyl]benzoic acid

C33H41NO8 — CID 3670345

IUPAC4-[[[4-[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]methyl]benzoic acid
SMILESCC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C33H41NO8/c1-31-14-11-23(35)17-22(31)7-8-24-25(31)12-15-32(2)26(24)13-16-33(32,41)27(36)19-42-29(38)10-9-28(37)34-18-20-3-5-21(6-4-20)30(39)40/h3-6,17,24-26,41H,7-16,18-19H2,1-2H3,(H,34,37)(H,39,40)
InChIKeyAYYDQAXFDKMKKS-UHFFFAOYSA-N
MW579.69 g/mol
LogP4.16
Rot. Bonds9

About 4-[[[4-[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]methyl]benzoic acid

4-[[[4-[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]methyl]benzoic acid (PubChem CID 3670345) has the molecular formula C33H41NO8 and a molecular weight of 579.69 g/mol. Its IUPAC name is 4-[[[4-[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]methyl]benzoic acid
PubChem CID3670345
Molecular FormulaC33H41NO8
Molecular Weight579.69 g/mol
Exact Mass579.28
IUPAC Name4-[[[4-[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]methyl]benzoic acid
SMILESCC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C33H41NO8/c1-31-14-11-23(35)17-22(31)7-8-24-25(31)12-15-32(2)26(24)13-16-33(32,41)27(36)19-42-29(38)10-9-28(37)34-18-20-3-5-21(6-4-20)30(39)40/h3-6,17,24-26,41H,7-16,18-19H2,1-2H3,(H,34,37)(H,39,40)
InChIKeyAYYDQAXFDKMKKS-UHFFFAOYSA-N
XLogP4.16
TPSA147.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.69
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[[4-[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]methyl]benzoic 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

4-[[[4-[2-[(8R,9S,10R,11S,13R,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]methyl]benzoic acid
CID 163078700
4-[[[4-[2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]methyl]benzoic acid
CID 99569909
[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutanoate
CID 44666196
[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutanoate
CID 4271736
[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(cyclohexylmethylamino)-4-oxobutanoate
CID 124898378
2-hydroxy-4-[[4-[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]-3,3-dimethylbutanoic acid
CID 3664527
(2S)-2-hydroxy-4-[[4-[2-[(8R,9R,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3,3-dimethylbutanoic acid
CID 124901352
[2-[(17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(2,3-dimethoxyphenyl)methylamino]-4-oxobutanoate
CID 44660605
(2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 95371924
[2-[(8S,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate
CID 124904714
3-hydroxy-2-[[4-[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]butanoic acid
CID 3829177
[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoate
CID 124900832

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]methyl]benzoic acid (CID 3670345) is 4-[[[4-[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]methyl]benzoic acid is CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[4-[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]methyl]benzoic acid?
The InChIKey is AYYDQAXFDKMKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41NO8/c1-31-14-11-23(35)17-22(31)7-8-24-25(31)12-15-32(2)26(24)13-16-33(32,41)27(36)19-42-29(38)10-9-28(37)34-18-20-3-5-21(6-4-20)30(39)40/h3-6,17,24-26,41H,7-16,18-19H2,1-2H3,(H,34,37)(H,39,40).
What are the key properties of 4-[[[4-[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]methyl]benzoic acid?
4-[[[4-[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]methyl]benzoic acid has a molecular weight of 579.69 g/mol, XLogP of 4.16, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 3670345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).