methyl (2S)-2-[[2-[(Z)-[(8R,9S,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]-2-phenylacetate

C31H40N2O5 — CID 40818340

IUPACmethyl (2S)-2-[[2-[(Z)-[(8R,9S,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]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)CO/N=C1/C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O)c1ccccc1
InChIInChI=1S/C31H40N2O5/c1-29-15-12-22(33-38-19-26(34)32-27(28(35)37-4)20-8-6-5-7-9-20)18-21(29)10-11-23-24(29)13-16-30(2)25(23)14-17-31(30,3)36/h5-9,12,15,18,23-25,27,36H,10-11,13-14,16-17,19H2,1-4H3,(H,32,34)/b33-22-/t23-,24+,25+,27+,29+,30+,31+/m1/s1
InChIKeyFZMJVIPEDOROSZ-KZEMZETPSA-N
MW520.67 g/mol
LogP4.88
Rot. Bonds6

About methyl (2S)-2-[[2-[(Z)-[(8R,9S,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]-2-phenylacetate

methyl (2S)-2-[[2-[(Z)-[(8R,9S,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]-2-phenylacetate (PubChem CID 40818340) has the molecular formula C31H40N2O5 and a molecular weight of 520.67 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[(Z)-[(8R,9S,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]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[(Z)-[(8R,9S,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]-2-phenylacetate
PubChem CID40818340
Molecular FormulaC31H40N2O5
Molecular Weight520.67 g/mol
Exact Mass520.29
IUPAC Namemethyl (2S)-2-[[2-[(Z)-[(8R,9S,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]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)CO/N=C1/C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O)c1ccccc1
InChIInChI=1S/C31H40N2O5/c1-29-15-12-22(33-38-19-26(34)32-27(28(35)37-4)20-8-6-5-7-9-20)18-21(29)10-11-23-24(29)13-16-30(2)25(23)14-17-31(30,3)36/h5-9,12,15,18,23-25,27,36H,10-11,13-14,16-17,19H2,1-4H3,(H,32,34)/b33-22-/t23-,24+,25+,27+,29+,30+,31+/m1/s1
InChIKeyFZMJVIPEDOROSZ-KZEMZETPSA-N
XLogP4.88
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(Z)-[(8R,9S,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]-2-phenylacetate with MolForge

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Related Compounds

methyl (2R)-2-[[2-[[(8R,9S,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]-2-phenylacetate
CID 124866682
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
2-[[(8R,9S,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]oxyacetic acid
CID 124905819
2-[(Z)-[(8S,9S,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]oxyacetic acid
CID 11874123
(2S,3R)-3-hydroxy-2-[[2-[[(8R,9S,10R,13S,14R,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]-3-(3-nitrophenyl)propanoic acid
CID 124905912
2-(dihydroxyamino)-4-[2-[[2-[(17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-3-methoxy-3-oxopropyl]phenolate
CID 163172333
methyl (2R)-2-[[2-[(E)-[(8S,9R,10R,13R,14R,17R)-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]-2-phenylacetate
CID 124905784
N,2-dihydroxy-5-[(2S)-2-[[2-[[(8S,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]-3-methoxy-3-oxopropyl]benzeneamine oxide
CID 163172342
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-[[(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
(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-[[2-[(E)-[(8S,9S,10R,13S,14R,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]propanoic acid
CID 163036175

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[(Z)-[(8R,9S,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]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[[2-[(Z)-[(8R,9S,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]-2-phenylacetate (CID 40818340) is methyl (2S)-2-[[2-[(Z)-[(8R,9S,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]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[[2-[(Z)-[(8R,9S,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]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[[2-[(Z)-[(8R,9S,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]-2-phenylacetate is COC(=O)[C@@H](NC(=O)CO/N=C1/C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[2-[(Z)-[(8R,9S,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]-2-phenylacetate?
The InChIKey is FZMJVIPEDOROSZ-KZEMZETPSA-N. The full InChI is InChI=1S/C31H40N2O5/c1-29-15-12-22(33-38-19-26(34)32-27(28(35)37-4)20-8-6-5-7-9-20)18-21(29)10-11-23-24(29)13-16-30(2)25(23)14-17-31(30,3)36/h5-9,12,15,18,23-25,27,36H,10-11,13-14,16-17,19H2,1-4H3,(H,32,34)/b33-22-/t23-,24+,25+,27+,29+,30+,31+/m1/s1.
What are the key properties of methyl (2S)-2-[[2-[(Z)-[(8R,9S,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]-2-phenylacetate?
methyl (2S)-2-[[2-[(Z)-[(8R,9S,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]-2-phenylacetate has a molecular weight of 520.67 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[(Z)-[(8R,9S,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]-2-phenylacetate is sourced from PubChem (CID 40818340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).