[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

C34H41NO9 — CID 163080462

IUPAC[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
SMILESCOC(=O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]21C)c1ccccc1
InChIInChI=1S/C34H41NO9/c1-32-15-13-22(36)17-21(32)9-10-23-24-14-16-34(42,33(24,2)18-25(37)29(23)32)26(38)19-44-28(40)12-11-27(39)35-30(31(41)43-3)20-7-5-4-6-8-20/h4-8,17,23-24,29-30,42H,9-16,18-19H2,1-3H3,(H,35,39)/t23-,24+,29-,30-,32+,33-,34+/m1/s1
InChIKeyDCQLCUCOIIBBCG-VOQPOXPFSA-N
MW607.70 g/mol
LogP3.35
Rot. Bonds9

About [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

[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 (PubChem CID 163080462) has the molecular formula C34H41NO9 and a molecular weight of 607.70 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID163080462
Molecular FormulaC34H41NO9
Molecular Weight607.70 g/mol
Exact Mass607.28
IUPAC Name[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
SMILESCOC(=O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]21C)c1ccccc1
InChIInChI=1S/C34H41NO9/c1-32-15-13-22(36)17-21(32)9-10-23-24-14-16-34(42,33(24,2)18-25(37)29(23)32)26(38)19-44-28(40)12-11-27(39)35-30(31(41)43-3)20-7-5-4-6-8-20/h4-8,17,23-24,29-30,42H,9-16,18-19H2,1-3H3,(H,35,39)/t23-,24+,29-,30-,32+,33-,34+/m1/s1
InChIKeyDCQLCUCOIIBBCG-VOQPOXPFSA-N
XLogP3.35
TPSA153.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.70
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

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
(2S,3R)-3-hydroxy-2-[[4-[2-[(8S,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-oxoethoxy]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 163081479
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-[(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
(2S,3S)-3-hydroxy-2-[[4-[2-[(8R,9S,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]butanoic acid
CID 124901267
(2R)-3-hydroxy-2-[[4-[2-[(8S,9S,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]propanoic acid
CID 95372099
(2R)-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]-3-sulfanylpropanoic acid
CID 124900928
(2S)-2-[[4-[2-[(8S,9S,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]-4-methylpentanoic acid
CID 95372287
(2R)-2-[[4-[2-[(8S,9R,10R,13S,14S,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-oxoethoxy]-4-oxobutanoyl]amino]-2-phenylacetic acid
CID 124900556
(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
(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COC(=O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]21C)c1ccccc1.
What is the InChIKey of [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?
The InChIKey is DCQLCUCOIIBBCG-VOQPOXPFSA-N. The full InChI is InChI=1S/C34H41NO9/c1-32-15-13-22(36)17-21(32)9-10-23-24-14-16-34(42,33(24,2)18-25(37)29(23)32)26(38)19-44-28(40)12-11-27(39)35-30(31(41)43-3)20-7-5-4-6-8-20/h4-8,17,23-24,29-30,42H,9-16,18-19H2,1-3H3,(H,35,39)/t23-,24+,29-,30-,32+,33-,34+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 607.70 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 163080462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).