[2-[(8S,9S,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-oxoethyl] 4-oxo-4-[2-[(2S,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethylamino]butanoate

C41H57NO8 — CID 125037097

IUPAC[2-[(8S,9S,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-oxoethyl] 4-oxo-4-[2-[(2S,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethylamino]butanoate
SMILESCC(C)[C@@H]1C[C@](CCNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)(c2ccccc2)CCO1
InChIInChI=1S/C41H57NO8/c1-26(2)33-24-40(19-21-49-33,27-8-6-5-7-9-27)18-20-42-35(46)12-13-36(47)50-25-34(45)41(48)17-15-31-30-11-10-28-22-29(43)14-16-38(28,3)37(30)32(44)23-39(31,41)4/h5-9,22,26,30-33,37,44,48H,10-21,23-25H2,1-4H3,(H,42,46)/t30-,31+,32-,33-,37+,38-,39-,40+,41-/m0/s1
InChIKeyIZGIQQFCMXUBRR-XNPXAGKCSA-N
MW691.91 g/mol
LogP5.39
Rot. Bonds11

About [2-[(8S,9S,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-oxoethyl] 4-oxo-4-[2-[(2S,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethylamino]butanoate

[2-[(8S,9S,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-oxoethyl] 4-oxo-4-[2-[(2S,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethylamino]butanoate (PubChem CID 125037097) has the molecular formula C41H57NO8 and a molecular weight of 691.91 g/mol. Its IUPAC name is [2-[(8S,9S,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-oxoethyl] 4-oxo-4-[2-[(2S,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethylamino]butanoate.

Molecular Properties

Compound Name[2-[(8S,9S,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-oxoethyl] 4-oxo-4-[2-[(2S,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethylamino]butanoate
PubChem CID125037097
Molecular FormulaC41H57NO8
Molecular Weight691.91 g/mol
Exact Mass691.41
IUPAC Name[2-[(8S,9S,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-oxoethyl] 4-oxo-4-[2-[(2S,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethylamino]butanoate
SMILESCC(C)[C@@H]1C[C@](CCNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)(c2ccccc2)CCO1
InChIInChI=1S/C41H57NO8/c1-26(2)33-24-40(19-21-49-33,27-8-6-5-7-9-27)18-20-42-35(46)12-13-36(47)50-25-34(45)41(48)17-15-31-30-11-10-28-22-29(43)14-16-38(28,3)37(30)32(44)23-39(31,41)4/h5-9,22,26,30-33,37,44,48H,10-21,23-25H2,1-4H3,(H,42,46)/t30-,31+,32-,33-,37+,38-,39-,40+,41-/m0/s1
InChIKeyIZGIQQFCMXUBRR-XNPXAGKCSA-N
XLogP5.39
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.91
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [2-[(8S,9S,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-oxoethyl] 4-oxo-4-[2-[(2S,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethylamino]butanoate with MolForge

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Related Compounds

[2-[(8S,9R,10R,13R,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-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethylamino]-4-oxobutanoate
CID 163073937
[2-[(8S,9S,10R,11R,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-oxoethyl] 4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutanoate
CID 124905944
[2-(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-oxoethyl] 4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoate
CID 4979047
[2-[(8S,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-oxoethyl] 4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoate
CID 124898398
[2-[(8S,9S,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-oxoethyl] 4-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobutanoate
CID 124901947
[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-oxoethyl] 4-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobutanoate
CID 163080617
[2-[(8S,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-oxoethyl] 4-oxo-4-(thiophen-2-ylmethylamino)butanoate
CID 124905874
[2-(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-oxoethyl] 4-oxo-4-(thiophen-2-ylmethylamino)butanoate
CID 4978863
(2S)-2-[[2-[[4-[2-[(8S,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]acetyl]amino]-3-methylbutanoic acid
CID 124905757
(2R)-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]-2-hydroxy-3,3-dimethylbutanoic acid
CID 99570691
4-[[[4-[2-[(10R,13S,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]cyclohexane-1-carboxylic acid
CID 44661061
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]cyclohexane-1-carboxylic acid
CID 99570223

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9S,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-oxoethyl] 4-oxo-4-[2-[(2S,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethylamino]butanoate?
The IUPAC name of [2-[(8S,9S,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-oxoethyl] 4-oxo-4-[2-[(2S,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethylamino]butanoate (CID 125037097) is [2-[(8S,9S,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-oxoethyl] 4-oxo-4-[2-[(2S,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethylamino]butanoate.
What is the SMILES notation for [2-[(8S,9S,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-oxoethyl] 4-oxo-4-[2-[(2S,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethylamino]butanoate?
The canonical SMILES for [2-[(8S,9S,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-oxoethyl] 4-oxo-4-[2-[(2S,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethylamino]butanoate is CC(C)[C@@H]1C[C@](CCNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)(c2ccccc2)CCO1.
What is the InChIKey of [2-[(8S,9S,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-oxoethyl] 4-oxo-4-[2-[(2S,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethylamino]butanoate?
The InChIKey is IZGIQQFCMXUBRR-XNPXAGKCSA-N. The full InChI is InChI=1S/C41H57NO8/c1-26(2)33-24-40(19-21-49-33,27-8-6-5-7-9-27)18-20-42-35(46)12-13-36(47)50-25-34(45)41(48)17-15-31-30-11-10-28-22-29(43)14-16-38(28,3)37(30)32(44)23-39(31,41)4/h5-9,22,26,30-33,37,44,48H,10-21,23-25H2,1-4H3,(H,42,46)/t30-,31+,32-,33-,37+,38-,39-,40+,41-/m0/s1.
What are the key properties of [2-[(8S,9S,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-oxoethyl] 4-oxo-4-[2-[(2S,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethylamino]butanoate?
[2-[(8S,9S,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-oxoethyl] 4-oxo-4-[2-[(2S,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethylamino]butanoate has a molecular weight of 691.91 g/mol, XLogP of 5.39, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9S,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-oxoethyl] 4-oxo-4-[2-[(2S,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethylamino]butanoate is sourced from PubChem (CID 125037097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).