[2-[(8R,9S,10R,11S,13S,14R,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-oxoethyl] 4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoate

C33H41NO7 — CID 163081866

IUPAC[2-[(8R,9S,10R,11S,13S,14R,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-oxoethyl] 4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoate
SMILESC[C@@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)c1ccccc1
InChIInChI=1S/C33H41NO7/c1-20(21-7-5-4-6-8-21)34-28(38)11-12-29(39)41-19-27(37)33(40)16-14-25-24-10-9-22-17-23(35)13-15-31(22,2)30(24)26(36)18-32(25,33)3/h4-8,13,15,17,20,24-26,30,36,40H,9-12,14,16,18-19H2,1-3H3,(H,34,38)/t20-,24-,25-,26+,30-,31+,32+,33-/m1/s1
InChIKeyYMUSWRDMHRSIMU-JWKUBFEPSA-N
MW563.69 g/mol
LogP3.77
Rot. Bonds8

About [2-[(8R,9S,10R,11S,13S,14R,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-oxoethyl] 4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoate

[2-[(8R,9S,10R,11S,13S,14R,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-oxoethyl] 4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoate (PubChem CID 163081866) has the molecular formula C33H41NO7 and a molecular weight of 563.69 g/mol. Its IUPAC name is [2-[(8R,9S,10R,11S,13S,14R,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-oxoethyl] 4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoate.

Molecular Properties

Compound Name[2-[(8R,9S,10R,11S,13S,14R,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-oxoethyl] 4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoate
PubChem CID163081866
Molecular FormulaC33H41NO7
Molecular Weight563.69 g/mol
Exact Mass563.29
IUPAC Name[2-[(8R,9S,10R,11S,13S,14R,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-oxoethyl] 4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoate
SMILESC[C@@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)c1ccccc1
InChIInChI=1S/C33H41NO7/c1-20(21-7-5-4-6-8-21)34-28(38)11-12-29(39)41-19-27(37)33(40)16-14-25-24-10-9-22-17-23(35)13-15-31(22,2)30(24)26(36)18-32(25,33)3/h4-8,13,15,17,20,24-26,30,36,40H,9-12,14,16,18-19H2,1-3H3,(H,34,38)/t20-,24-,25-,26+,30-,31+,32+,33-/m1/s1
InChIKeyYMUSWRDMHRSIMU-JWKUBFEPSA-N
XLogP3.77
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.69
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [2-[(8R,9S,10R,11S,13S,14R,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-oxoethyl] 4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoate with MolForge

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Related Compounds

4-[[4-[2-[(10R,13S,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]-3-phenylbutanoic acid
CID 44661885
(2R,3S)-2-[[4-[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-oxoethoxy]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 99568349
2-[[4-[2-(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]butanedioic acid
CID 4965324
(2R)-2-[[4-[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-oxoethoxy]-4-oxobutanoyl]amino]butanedioic acid
CID 124900710
2-[[4-[2-[(8S,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-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18398060
[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
(2S)-2-[[4-[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-oxoethoxy]-4-oxobutanoyl]amino]pentanedioic acid
CID 124902870
[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
[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,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
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

Frequently Asked Questions

What is the IUPAC name of [2-[(8R,9S,10R,11S,13S,14R,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-oxoethyl] 4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoate?
The IUPAC name of [2-[(8R,9S,10R,11S,13S,14R,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-oxoethyl] 4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoate (CID 163081866) is [2-[(8R,9S,10R,11S,13S,14R,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-oxoethyl] 4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoate.
What is the SMILES notation for [2-[(8R,9S,10R,11S,13S,14R,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-oxoethyl] 4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoate?
The canonical SMILES for [2-[(8R,9S,10R,11S,13S,14R,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-oxoethyl] 4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoate is C[C@@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)c1ccccc1.
What is the InChIKey of [2-[(8R,9S,10R,11S,13S,14R,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-oxoethyl] 4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoate?
The InChIKey is YMUSWRDMHRSIMU-JWKUBFEPSA-N. The full InChI is InChI=1S/C33H41NO7/c1-20(21-7-5-4-6-8-21)34-28(38)11-12-29(39)41-19-27(37)33(40)16-14-25-24-10-9-22-17-23(35)13-15-31(22,2)30(24)26(36)18-32(25,33)3/h4-8,13,15,17,20,24-26,30,36,40H,9-12,14,16,18-19H2,1-3H3,(H,34,38)/t20-,24-,25-,26+,30-,31+,32+,33-/m1/s1.
What are the key properties of [2-[(8R,9S,10R,11S,13S,14R,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-oxoethyl] 4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoate?
[2-[(8R,9S,10R,11S,13S,14R,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-oxoethyl] 4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoate has a molecular weight of 563.69 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8R,9S,10R,11S,13S,14R,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-oxoethyl] 4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoate is sourced from PubChem (CID 163081866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).