(2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-acetyloxy-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]pentanedioic acid

C32H43NO11 — CID 95372504

IUPAC(2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-acetyloxy-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]pentanedioic acid
SMILESCC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O)O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C32H43NO11/c1-18(34)44-32(25(36)17-43-28(40)9-7-26(37)33-24(29(41)42)6-8-27(38)39)15-12-23-21-5-4-19-16-20(35)10-13-30(19,2)22(21)11-14-31(23,32)3/h16,21-24H,4-15,17H2,1-3H3,(H,33,37)(H,38,39)(H,41,42)/t21-,22+,23+,24-,30+,31+,32+/m1/s1
InChIKeyHXHXMVZFFWPRSC-MHOVQIDUSA-N
MW617.69 g/mol
LogP3.15
Rot. Bonds12

About (2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-acetyloxy-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]pentanedioic acid

(2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-acetyloxy-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]pentanedioic acid (PubChem CID 95372504) has the molecular formula C32H43NO11 and a molecular weight of 617.69 g/mol. Its IUPAC name is (2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-acetyloxy-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]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-acetyloxy-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]pentanedioic acid
PubChem CID95372504
Molecular FormulaC32H43NO11
Molecular Weight617.69 g/mol
Exact Mass617.28
IUPAC Name(2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-acetyloxy-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]pentanedioic acid
SMILESCC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O)O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C32H43NO11/c1-18(34)44-32(25(36)17-43-28(40)9-7-26(37)33-24(29(41)42)6-8-27(38)39)15-12-23-21-5-4-19-16-20(35)10-13-30(19,2)22(21)11-14-31(23,32)3/h16,21-24H,4-15,17H2,1-3H3,(H,33,37)(H,38,39)(H,41,42)/t21-,22+,23+,24-,30+,31+,32+/m1/s1
InChIKeyHXHXMVZFFWPRSC-MHOVQIDUSA-N
XLogP3.15
TPSA190.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.69
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-acetyloxy-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]pentanedioic 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

2-[[4-[2-(17-acetyloxy-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]butanedioic acid
CID 5176456
(2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-acetyloxy-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]butanedioic acid
CID 95371818
2-[[4-[2-(17-acetyloxy-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]propanoic acid
CID 3786228
(2R)-2-[[4-[2-[(8R,9S,10R,13S,14R,17R)-17-acetyloxy-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-phenylpropanoic acid
CID 124902339
2-[[4-[2-(17-acetyloxy-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-methylpentanoic acid
CID 3823625
[2-[(8S,9S,10R,13S,14R,17R)-17-acetyloxy-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-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate
CID 124902370
4-[[4-[2-(17-acetyloxy-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]-2-hydroxy-3,3-dimethylbutanoic acid
CID 3753573
(2S)-2-[[4-[2-[(8R,9R,10R,11S,13S,14R,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]pentanedioic acid
CID 124924156
(2S)-2-[[4-[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]pentanedioic acid
CID 124901924
methyl 1-[4-[2-[(10R,13S,17R)-17-acetyloxy-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]-4-hydroxypyrrolidine-2-carboxylate
CID 44661237
(2S)-2-[[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]pentanedioic acid
CID 99570651
(2S)-2-[[4-[2-[(8R,9R,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]pentanedioic acid
CID 124901926

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-acetyloxy-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]pentanedioic acid?
The IUPAC name of (2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-acetyloxy-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]pentanedioic acid (CID 95372504) is (2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-acetyloxy-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]pentanedioic acid.
What is the SMILES notation for (2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-acetyloxy-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]pentanedioic acid?
The canonical SMILES for (2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-acetyloxy-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]pentanedioic acid is CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O)O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-acetyloxy-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]pentanedioic acid?
The InChIKey is HXHXMVZFFWPRSC-MHOVQIDUSA-N. The full InChI is InChI=1S/C32H43NO11/c1-18(34)44-32(25(36)17-43-28(40)9-7-26(37)33-24(29(41)42)6-8-27(38)39)15-12-23-21-5-4-19-16-20(35)10-13-30(19,2)22(21)11-14-31(23,32)3/h16,21-24H,4-15,17H2,1-3H3,(H,33,37)(H,38,39)(H,41,42)/t21-,22+,23+,24-,30+,31+,32+/m1/s1.
What are the key properties of (2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-acetyloxy-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]pentanedioic acid?
(2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-acetyloxy-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]pentanedioic acid has a molecular weight of 617.69 g/mol, XLogP of 3.15, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-acetyloxy-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]pentanedioic acid is sourced from PubChem (CID 95372504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).