[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-oxoethyl] 4-oxo-4-(pyridin-2-ylmethylamino)butanoate

C31H40N2O7 — CID 124900807

IUPAC[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-oxoethyl] 4-oxo-4-(pyridin-2-ylmethylamino)butanoate
SMILESC[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccccn1
InChIInChI=1S/C31H40N2O7/c1-29-12-10-21(34)15-19(29)6-7-22-23-11-13-31(39,30(23,2)16-24(35)28(22)29)25(36)18-40-27(38)9-8-26(37)33-17-20-5-3-4-14-32-20/h3-5,14-15,22-24,28,35,39H,6-13,16-18H2,1-2H3,(H,33,37)/t22-,23-,24+,28+,29+,30+,31+/m1/s1
InChIKeyUPZGIFPOHKVUEQ-QAYFWNLJSA-N
MW552.67 g/mol
LogP2.82
Rot. Bonds8

About [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-oxoethyl] 4-oxo-4-(pyridin-2-ylmethylamino)butanoate

[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-oxoethyl] 4-oxo-4-(pyridin-2-ylmethylamino)butanoate (PubChem CID 124900807) has the molecular formula C31H40N2O7 and a molecular weight of 552.67 g/mol. Its IUPAC name is [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-oxoethyl] 4-oxo-4-(pyridin-2-ylmethylamino)butanoate.

Molecular Properties

Compound Name[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-oxoethyl] 4-oxo-4-(pyridin-2-ylmethylamino)butanoate
PubChem CID124900807
Molecular FormulaC31H40N2O7
Molecular Weight552.67 g/mol
Exact Mass552.28
IUPAC Name[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-oxoethyl] 4-oxo-4-(pyridin-2-ylmethylamino)butanoate
SMILESC[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccccn1
InChIInChI=1S/C31H40N2O7/c1-29-12-10-21(34)15-19(29)6-7-22-23-11-13-31(39,30(23,2)16-24(35)28(22)29)25(36)18-40-27(38)9-8-26(37)33-17-20-5-3-4-14-32-20/h3-5,14-15,22-24,28,35,39H,6-13,16-18H2,1-2H3,(H,33,37)/t22-,23-,24+,28+,29+,30+,31+/m1/s1
InChIKeyUPZGIFPOHKVUEQ-QAYFWNLJSA-N
XLogP2.82
TPSA142.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.67
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [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-oxoethyl] 4-oxo-4-(pyridin-2-ylmethylamino)butanoate with MolForge

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Related Compounds

[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-oxoethyl] 4-oxo-4-(pyridin-4-ylmethylamino)butanoate
CID 99569928
[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-oxoethyl] 4-oxo-4-(pyridin-3-ylmethylamino)butanoate
CID 99569921
[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
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-[(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,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
(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-[(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
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-[2-[(8S,9S,10R,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-oxobutanoic acid
CID 6400914

Frequently Asked Questions

What is the IUPAC name of [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-oxoethyl] 4-oxo-4-(pyridin-2-ylmethylamino)butanoate?
The IUPAC name of [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-oxoethyl] 4-oxo-4-(pyridin-2-ylmethylamino)butanoate (CID 124900807) is [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-oxoethyl] 4-oxo-4-(pyridin-2-ylmethylamino)butanoate.
What is the SMILES notation for [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-oxoethyl] 4-oxo-4-(pyridin-2-ylmethylamino)butanoate?
The canonical SMILES for [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-oxoethyl] 4-oxo-4-(pyridin-2-ylmethylamino)butanoate is C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccccn1.
What is the InChIKey of [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-oxoethyl] 4-oxo-4-(pyridin-2-ylmethylamino)butanoate?
The InChIKey is UPZGIFPOHKVUEQ-QAYFWNLJSA-N. The full InChI is InChI=1S/C31H40N2O7/c1-29-12-10-21(34)15-19(29)6-7-22-23-11-13-31(39,30(23,2)16-24(35)28(22)29)25(36)18-40-27(38)9-8-26(37)33-17-20-5-3-4-14-32-20/h3-5,14-15,22-24,28,35,39H,6-13,16-18H2,1-2H3,(H,33,37)/t22-,23-,24+,28+,29+,30+,31+/m1/s1.
What are the key properties of [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-oxoethyl] 4-oxo-4-(pyridin-2-ylmethylamino)butanoate?
[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-oxoethyl] 4-oxo-4-(pyridin-2-ylmethylamino)butanoate has a molecular weight of 552.67 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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-oxoethyl] 4-oxo-4-(pyridin-2-ylmethylamino)butanoate is sourced from PubChem (CID 124900807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).