[2-[(8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-(pyridin-3-ylmethylamino)butanoate

C31H38N2O7 — CID 124901146

IUPAC[2-[(8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-(pyridin-3-ylmethylamino)butanoate
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1cccnc1
InChIInChI=1S/C31H38N2O7/c1-29-11-9-21(34)14-20(29)5-6-22-23-10-12-31(39,30(23,2)15-24(35)28(22)29)25(36)18-40-27(38)8-7-26(37)33-17-19-4-3-13-32-16-19/h3-4,13-14,16,22-23,28,39H,5-12,15,17-18H2,1-2H3,(H,33,37)/t22-,23-,28-,29-,30-,31-/m0/s1
InChIKeyPUTRIRNZUJSQOS-AUXMUZBESA-N
MW550.65 g/mol
LogP3.03
Rot. Bonds8

About [2-[(8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-(pyridin-3-ylmethylamino)butanoate

[2-[(8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-(pyridin-3-ylmethylamino)butanoate (PubChem CID 124901146) has the molecular formula C31H38N2O7 and a molecular weight of 550.65 g/mol. Its IUPAC name is [2-[(8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-(pyridin-3-ylmethylamino)butanoate.

Molecular Properties

Compound Name[2-[(8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-(pyridin-3-ylmethylamino)butanoate
PubChem CID124901146
Molecular FormulaC31H38N2O7
Molecular Weight550.65 g/mol
Exact Mass550.27
IUPAC Name[2-[(8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-(pyridin-3-ylmethylamino)butanoate
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1cccnc1
InChIInChI=1S/C31H38N2O7/c1-29-11-9-21(34)14-20(29)5-6-22-23-10-12-31(39,30(23,2)15-24(35)28(22)29)25(36)18-40-27(38)8-7-26(37)33-17-19-4-3-13-32-16-19/h3-4,13-14,16,22-23,28,39H,5-12,15,17-18H2,1-2H3,(H,33,37)/t22-,23-,28-,29-,30-,31-/m0/s1
InChIKeyPUTRIRNZUJSQOS-AUXMUZBESA-N
XLogP3.03
TPSA139.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.65
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'steroid_A(2)', 'substructure': 'N/A'}

Analyze [2-[(8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-(pyridin-3-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
2-[[4-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 44662611
[2-[(8R,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate
CID 163081742
[2-[(8R,9S,10R,13R,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobutanoate
CID 163080462
2-[[4-[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]-2-phenylacetic acid
CID 3664528
[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
4-[[[4-[2-(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-oxoethoxy]-4-oxobutanoyl]amino]methyl]benzoic acid
CID 3670345
[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] undecanoate
CID 71439836
(2S)-2-[[4-[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]pentanedioic acid
CID 124901924
(2S)-2-[[4-[2-[(8R,9R,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]pentanedioic acid
CID 124901926
[2-[(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-[(2,3-dimethoxyphenyl)methylamino]-4-oxobutanoate
CID 44660605
[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

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-(pyridin-3-ylmethylamino)butanoate?
The IUPAC name of [2-[(8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-(pyridin-3-ylmethylamino)butanoate (CID 124901146) is [2-[(8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-(pyridin-3-ylmethylamino)butanoate.
What is the SMILES notation for [2-[(8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-(pyridin-3-ylmethylamino)butanoate?
The canonical SMILES for [2-[(8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-(pyridin-3-ylmethylamino)butanoate is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1cccnc1.
What is the InChIKey of [2-[(8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-(pyridin-3-ylmethylamino)butanoate?
The InChIKey is PUTRIRNZUJSQOS-AUXMUZBESA-N. The full InChI is InChI=1S/C31H38N2O7/c1-29-11-9-21(34)14-20(29)5-6-22-23-10-12-31(39,30(23,2)15-24(35)28(22)29)25(36)18-40-27(38)8-7-26(37)33-17-19-4-3-13-32-16-19/h3-4,13-14,16,22-23,28,39H,5-12,15,17-18H2,1-2H3,(H,33,37)/t22-,23-,28-,29-,30-,31-/m0/s1.
What are the key properties of [2-[(8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-(pyridin-3-ylmethylamino)butanoate?
[2-[(8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-(pyridin-3-ylmethylamino)butanoate has a molecular weight of 550.65 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-(pyridin-3-ylmethylamino)butanoate is sourced from PubChem (CID 124901146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).