[2-[(8R,9R,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(4-methoxyphenyl)methylamino]-4-oxobutanoate

C33H41NO8 — CID 163081089

IUPAC[2-[(8R,9R,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(4-methoxyphenyl)methylamino]-4-oxobutanoate
SMILESCOc1ccc(CNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@H](O)C[C@@]32C)cc1
InChIInChI=1S/C33H41NO8/c1-31-14-12-22(35)16-21(31)6-9-24-25-13-15-33(40,32(25,2)17-26(36)30(24)31)27(37)19-42-29(39)11-10-28(38)34-18-20-4-7-23(41-3)8-5-20/h4-5,7-8,12,14,16,24-26,30,36,40H,6,9-11,13,15,17-19H2,1-3H3,(H,34,38)/t24-,25+,26-,30+,31+,32+,33+/m1/s1
InChIKeyLZQISVKCRPWKKW-IJFHQWRFSA-N
MW579.69 g/mol
LogP3.21
Rot. Bonds9

About [2-[(8R,9R,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(4-methoxyphenyl)methylamino]-4-oxobutanoate

[2-[(8R,9R,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(4-methoxyphenyl)methylamino]-4-oxobutanoate (PubChem CID 163081089) has the molecular formula C33H41NO8 and a molecular weight of 579.69 g/mol. Its IUPAC name is [2-[(8R,9R,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(4-methoxyphenyl)methylamino]-4-oxobutanoate.

Molecular Properties

Compound Name[2-[(8R,9R,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(4-methoxyphenyl)methylamino]-4-oxobutanoate
PubChem CID163081089
Molecular FormulaC33H41NO8
Molecular Weight579.69 g/mol
Exact Mass579.28
IUPAC Name[2-[(8R,9R,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(4-methoxyphenyl)methylamino]-4-oxobutanoate
SMILESCOc1ccc(CNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@H](O)C[C@@]32C)cc1
InChIInChI=1S/C33H41NO8/c1-31-14-12-22(35)16-21(31)6-9-24-25-13-15-33(40,32(25,2)17-26(36)30(24)31)27(37)19-42-29(39)11-10-28(38)34-18-20-4-7-23(41-3)8-5-20/h4-5,7-8,12,14,16,24-26,30,36,40H,6,9-11,13,15,17-19H2,1-3H3,(H,34,38)/t24-,25+,26-,30+,31+,32+,33+/m1/s1
InChIKeyLZQISVKCRPWKKW-IJFHQWRFSA-N
XLogP3.21
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.69
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [2-[(8R,9R,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(4-methoxyphenyl)methylamino]-4-oxobutanoate with MolForge

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Related Compounds

[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoate
CID 99569508
4-[[[4-[2-[(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]methyl]benzoic acid
CID 99569910
[2-[(10R,13S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-(pyridin-4-ylmethylamino)butanoate
CID 44664012
[2-[(8R,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoate
CID 162924904
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoate
CID 99569543
[2-[(8S,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(cyclohexylmethylamino)-4-oxobutanoate
CID 124901902
[2-[(8R,9R,10R,11S,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(cyclohexylmethylamino)-4-oxobutanoate
CID 124894127
[2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate
CID 99569521
[2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-(2-phenylethylamino)butanoate
CID 99569546
4-[[[4-[2-[(8R,9R,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 124901938
[2-[(8S,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[[(2R)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate
CID 162906259
4-[2-[(10R,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate
CID 42616217

Frequently Asked Questions

What is the IUPAC name of [2-[(8R,9R,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(4-methoxyphenyl)methylamino]-4-oxobutanoate?
The IUPAC name of [2-[(8R,9R,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(4-methoxyphenyl)methylamino]-4-oxobutanoate (CID 163081089) is [2-[(8R,9R,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(4-methoxyphenyl)methylamino]-4-oxobutanoate.
What is the SMILES notation for [2-[(8R,9R,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(4-methoxyphenyl)methylamino]-4-oxobutanoate?
The canonical SMILES for [2-[(8R,9R,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(4-methoxyphenyl)methylamino]-4-oxobutanoate is COc1ccc(CNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@H](O)C[C@@]32C)cc1.
What is the InChIKey of [2-[(8R,9R,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(4-methoxyphenyl)methylamino]-4-oxobutanoate?
The InChIKey is LZQISVKCRPWKKW-IJFHQWRFSA-N. The full InChI is InChI=1S/C33H41NO8/c1-31-14-12-22(35)16-21(31)6-9-24-25-13-15-33(40,32(25,2)17-26(36)30(24)31)27(37)19-42-29(39)11-10-28(38)34-18-20-4-7-23(41-3)8-5-20/h4-5,7-8,12,14,16,24-26,30,36,40H,6,9-11,13,15,17-19H2,1-3H3,(H,34,38)/t24-,25+,26-,30+,31+,32+,33+/m1/s1.
What are the key properties of [2-[(8R,9R,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(4-methoxyphenyl)methylamino]-4-oxobutanoate?
[2-[(8R,9R,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(4-methoxyphenyl)methylamino]-4-oxobutanoate has a molecular weight of 579.69 g/mol, XLogP of 3.21, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8R,9R,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(4-methoxyphenyl)methylamino]-4-oxobutanoate is sourced from PubChem (CID 163081089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).