[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

C31H40N2O7 — CID 99569928

IUPAC[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
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)NCc1ccncc1
InChIInChI=1S/C31H40N2O7/c1-29-11-7-21(34)15-20(29)3-4-22-23-8-12-31(39,30(23,2)16-24(35)28(22)29)25(36)18-40-27(38)6-5-26(37)33-17-19-9-13-32-14-10-19/h9-10,13-15,22-24,28,35,39H,3-8,11-12,16-18H2,1-2H3,(H,33,37)/t22-,23-,24+,28+,29-,30-,31-/m0/s1
InChIKeyROQCYJKALZMEFU-UWTRAULOSA-N
MW552.67 g/mol
LogP2.82
Rot. Bonds8

About [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

[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 (PubChem CID 99569928) has the molecular formula C31H40N2O7 and a molecular weight of 552.67 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID99569928
Molecular FormulaC31H40N2O7
Molecular Weight552.67 g/mol
Exact Mass552.28
IUPAC Name[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
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)NCc1ccncc1
InChIInChI=1S/C31H40N2O7/c1-29-11-7-21(34)15-20(29)3-4-22-23-8-12-31(39,30(23,2)16-24(35)28(22)29)25(36)18-40-27(38)6-5-26(37)33-17-19-9-13-32-14-10-19/h9-10,13-15,22-24,28,35,39H,3-8,11-12,16-18H2,1-2H3,(H,33,37)/t22-,23-,24+,28+,29-,30-,31-/m0/s1
InChIKeyROQCYJKALZMEFU-UWTRAULOSA-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-[(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 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-3-ylmethylamino)butanoate
CID 99569921
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,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
[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-[(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-[(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-[(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
(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
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
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-[(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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 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)NCc1ccncc1.
What is the InChIKey of [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?
The InChIKey is ROQCYJKALZMEFU-UWTRAULOSA-N. The full InChI is InChI=1S/C31H40N2O7/c1-29-11-7-21(34)15-20(29)3-4-22-23-8-12-31(39,30(23,2)16-24(35)28(22)29)25(36)18-40-27(38)6-5-26(37)33-17-19-9-13-32-14-10-19/h9-10,13-15,22-24,28,35,39H,3-8,11-12,16-18H2,1-2H3,(H,33,37)/t22-,23-,24+,28+,29-,30-,31-/m0/s1.
What are the key properties of [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?
[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 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-[(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 is sourced from PubChem (CID 99569928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).