ethyl 3-(4-hydroxyphenyl)-2-[[2-[(E)-[(8R,10R,13S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate

C33H46N2O6 — CID 42648881

IUPACethyl 3-(4-hydroxyphenyl)-2-[[2-[(E)-[(8R,10R,13S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate
SMILESCCOC(=O)C(Cc1ccc(O)cc1)NC(=O)CO/N=C1/C=C2CC[C@@H]3C(CC[C@@]4(C)C3CC[C@]4(C)O)[C@@]2(C)CC1
InChIInChI=1S/C33H46N2O6/c1-5-40-30(38)28(18-21-6-9-24(36)10-7-21)34-29(37)20-41-35-23-12-15-31(2)22(19-23)8-11-25-26(31)13-16-32(3)27(25)14-17-33(32,4)39/h6-7,9-10,19,25-28,36,39H,5,8,11-18,20H2,1-4H3,(H,34,37)/b35-23+/t25-,26?,27?,28?,31+,32+,33+/m1/s1
InChIKeyRRLQCDVGNBTFIN-JLEACLLJSA-N
MW566.74 g/mol
LogP5.07
Rot. Bonds8

About ethyl 3-(4-hydroxyphenyl)-2-[[2-[(E)-[(8R,10R,13S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate

ethyl 3-(4-hydroxyphenyl)-2-[[2-[(E)-[(8R,10R,13S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate (PubChem CID 42648881) has the molecular formula C33H46N2O6 and a molecular weight of 566.74 g/mol. Its IUPAC name is ethyl 3-(4-hydroxyphenyl)-2-[[2-[(E)-[(8R,10R,13S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-hydroxyphenyl)-2-[[2-[(E)-[(8R,10R,13S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate
PubChem CID42648881
Molecular FormulaC33H46N2O6
Molecular Weight566.74 g/mol
Exact Mass566.34
IUPAC Nameethyl 3-(4-hydroxyphenyl)-2-[[2-[(E)-[(8R,10R,13S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate
SMILESCCOC(=O)C(Cc1ccc(O)cc1)NC(=O)CO/N=C1/C=C2CC[C@@H]3C(CC[C@@]4(C)C3CC[C@]4(C)O)[C@@]2(C)CC1
InChIInChI=1S/C33H46N2O6/c1-5-40-30(38)28(18-21-6-9-24(36)10-7-21)34-29(37)20-41-35-23-12-15-31(2)22(19-23)8-11-25-26(31)13-16-32(3)27(25)14-17-33(32,4)39/h6-7,9-10,19,25-28,36,39H,5,8,11-18,20H2,1-4H3,(H,34,37)/b35-23+/t25-,26?,27?,28?,31+,32+,33+/m1/s1
InChIKeyRRLQCDVGNBTFIN-JLEACLLJSA-N
XLogP5.07
TPSA117.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.74
LogP ≤ 55.07
H-Bond Donors ≤ 53
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 ethyl 3-(4-hydroxyphenyl)-2-[[2-[(E)-[(8R,10R,13S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate with MolForge

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Related Compounds

ethyl 2-[[2-[[(10R,13S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-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-hydroxyphenyl)propanoate
CID 75365366
ethyl (2R)-2-[[2-[(Z)-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-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-hydroxyphenyl)propanoate
CID 95373102
ethyl (2S)-2-[[2-[(Z)-[(8R,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-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-hydroxyphenyl)propanoate
CID 124902415
methyl (2S)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 95371892
methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[[2-[[(8S,9S,10R,13R,14R,17S)-17-ethynyl-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]propanoate
CID 162868580
(2R)-3-hydroxy-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoic acid
CID 94849237
methyl (2S)-3-(4-hydroxyphenyl)-2-[[2-[[(8R,9R,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate
CID 124905503
methyl (2S)-2-[[2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 163071006
methyl (2R)-2-[[2-[(E)-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 99568654
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
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-hydroxyphenyl)-2-[[2-[(E)-[(8R,10R,13S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate?
The IUPAC name of ethyl 3-(4-hydroxyphenyl)-2-[[2-[(E)-[(8R,10R,13S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate (CID 42648881) is ethyl 3-(4-hydroxyphenyl)-2-[[2-[(E)-[(8R,10R,13S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-(4-hydroxyphenyl)-2-[[2-[(E)-[(8R,10R,13S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate?
The canonical SMILES for ethyl 3-(4-hydroxyphenyl)-2-[[2-[(E)-[(8R,10R,13S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate is CCOC(=O)C(Cc1ccc(O)cc1)NC(=O)CO/N=C1/C=C2CC[C@@H]3C(CC[C@@]4(C)C3CC[C@]4(C)O)[C@@]2(C)CC1.
What is the InChIKey of ethyl 3-(4-hydroxyphenyl)-2-[[2-[(E)-[(8R,10R,13S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate?
The InChIKey is RRLQCDVGNBTFIN-JLEACLLJSA-N. The full InChI is InChI=1S/C33H46N2O6/c1-5-40-30(38)28(18-21-6-9-24(36)10-7-21)34-29(37)20-41-35-23-12-15-31(2)22(19-23)8-11-25-26(31)13-16-32(3)27(25)14-17-33(32,4)39/h6-7,9-10,19,25-28,36,39H,5,8,11-18,20H2,1-4H3,(H,34,37)/b35-23+/t25-,26?,27?,28?,31+,32+,33+/m1/s1.
What are the key properties of ethyl 3-(4-hydroxyphenyl)-2-[[2-[(E)-[(8R,10R,13S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate?
ethyl 3-(4-hydroxyphenyl)-2-[[2-[(E)-[(8R,10R,13S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate has a molecular weight of 566.74 g/mol, XLogP of 5.07, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-hydroxyphenyl)-2-[[2-[(E)-[(8R,10R,13S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate is sourced from PubChem (CID 42648881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).