methyl (2S)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoate

C33H44N2O6 — CID 97046311

IUPACmethyl (2S)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(O)C(C)=O)[C@@]2(C)CC1
InChIInChI=1S/C33H44N2O6/c1-21(36)33(39)17-14-27-25-11-10-23-19-24(12-15-31(23,2)26(25)13-16-32(27,33)3)35-41-20-29(37)34-28(30(38)40-4)18-22-8-6-5-7-9-22/h5-9,19,25-28,39H,10-18,20H2,1-4H3,(H,34,37)/b35-24+/t25-,26+,27+,28+,31+,32+,33+/m1/s1
InChIKeyXOXKKMSFKNJTJO-VAARWLFVSA-N
MW564.72 g/mol
LogP4.54
Rot. Bonds8

About methyl (2S)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoate (PubChem CID 97046311) has the molecular formula C33H44N2O6 and a molecular weight of 564.72 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoate
PubChem CID97046311
Molecular FormulaC33H44N2O6
Molecular Weight564.72 g/mol
Exact Mass564.32
IUPAC Namemethyl (2S)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(O)C(C)=O)[C@@]2(C)CC1
InChIInChI=1S/C33H44N2O6/c1-21(36)33(39)17-14-27-25-11-10-23-19-24(12-15-31(23,2)26(25)13-16-32(27,33)3)35-41-20-29(37)34-28(30(38)40-4)18-22-8-6-5-7-9-22/h5-9,19,25-28,39H,10-18,20H2,1-4H3,(H,34,37)/b35-24+/t25-,26+,27+,28+,31+,32+,33+/m1/s1
InChIKeyXOXKKMSFKNJTJO-VAARWLFVSA-N
XLogP4.54
TPSA114.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.72
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

methyl (2S)-2-[[2-[(Z)-[(8R,9S,10R,13R,14R,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoate
CID 124901182
methyl (2S)-2-[[2-[(Z)-[(8R,9S,10S,13R,14R,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoate
CID 124901179
(2S)-2-[[2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid
CID 124867215
(2R)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid
CID 97046398
2-[[2-[[(10R,13S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid
CID 171140951
methyl (2S)-2-[[2-[[(8R,9R,10R,13S,14R,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-2-phenylacetate
CID 162904293
methyl 2-[[2-[[(10R,13S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-2-phenylacetate
CID 171140950
methyl 2-[[2-[(Z)-[(17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-2-phenylacetate
CID 44657553
methyl (2S)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoate
CID 99569211
(2R)-2-[[2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-hydroxypropanoic acid
CID 124867172
2-[[2-[[(10R,13S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-hydroxypropanoic acid
CID 171141026
(2S)-2-[[2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-2-phenylacetic acid
CID 124866956

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoate (CID 97046311) is methyl (2S)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(O)C(C)=O)[C@@]2(C)CC1.
What is the InChIKey of methyl (2S)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoate?
The InChIKey is XOXKKMSFKNJTJO-VAARWLFVSA-N. The full InChI is InChI=1S/C33H44N2O6/c1-21(36)33(39)17-14-27-25-11-10-23-19-24(12-15-31(23,2)26(25)13-16-32(27,33)3)35-41-20-29(37)34-28(30(38)40-4)18-22-8-6-5-7-9-22/h5-9,19,25-28,39H,10-18,20H2,1-4H3,(H,34,37)/b35-24+/t25-,26+,27+,28+,31+,32+,33+/m1/s1.
What are the key properties of methyl (2S)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoate has a molecular weight of 564.72 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 97046311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).