methyl (2S)-2-[[2-[[(8S,9S,10R,13S,14S,17S)-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-phenylpropanoate

C31H42N2O5 — CID 163070975

IUPACmethyl (2S)-2-[[2-[[(8S,9S,10R,13S,14S,17S)-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-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1
InChIInChI=1S/C31H42N2O5/c1-30-15-13-22(18-21(30)9-10-23-24-11-12-27(34)31(24,2)16-14-25(23)30)33-38-19-28(35)32-26(29(36)37-3)17-20-7-5-4-6-8-20/h4-8,18,23-27,34H,9-17,19H2,1-3H3,(H,32,35)/t23-,24+,25+,26+,27+,30+,31+/m1/s1
InChIKeySEORXHZLSXQMQN-HCUAMRRQSA-N
MW522.69 g/mol
LogP4.58
Rot. Bonds7

About methyl (2S)-2-[[2-[[(8S,9S,10R,13S,14S,17S)-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-phenylpropanoate

methyl (2S)-2-[[2-[[(8S,9S,10R,13S,14S,17S)-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-phenylpropanoate (PubChem CID 163070975) has the molecular formula C31H42N2O5 and a molecular weight of 522.69 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[(8S,9S,10R,13S,14S,17S)-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-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[[(8S,9S,10R,13S,14S,17S)-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-phenylpropanoate
PubChem CID163070975
Molecular FormulaC31H42N2O5
Molecular Weight522.69 g/mol
Exact Mass522.31
IUPAC Namemethyl (2S)-2-[[2-[[(8S,9S,10R,13S,14S,17S)-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-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1
InChIInChI=1S/C31H42N2O5/c1-30-15-13-22(18-21(30)9-10-23-24-11-12-27(34)31(24,2)16-14-25(23)30)33-38-19-28(35)32-26(29(36)37-3)17-20-7-5-4-6-8-20/h4-8,18,23-27,34H,9-17,19H2,1-3H3,(H,32,35)/t23-,24+,25+,26+,27+,30+,31+/m1/s1
InChIKeySEORXHZLSXQMQN-HCUAMRRQSA-N
XLogP4.58
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.69
LogP ≤ 54.58
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-[[(8S,9S,10R,13S,14S,17S)-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-phenylpropanoate with MolForge

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Related Compounds

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
3-hydroxy-2-[[2-[[(10R,13S)-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]propanoic acid
CID 171141022
(2S)-2-[[2-[[(8R,9S,10R,13S,14R,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-phenylpropanoic acid
CID 163071731
(2S)-2-[[2-[[(8S,9R,10R,13S,14R,17S)-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]-2-phenylacetic acid
CID 124866816
(2S)-4-amino-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-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]-4-oxobutanoic acid
CID 99569613
(2R)-2-[[2-[(Z)-[(8S,9R,10R,13S,14R,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]-2-phenylacetic acid
CID 125037117
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
methyl 2-[[2-[(E)-[(10R,13S)-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-(1H-imidazol-5-yl)propanoate
CID 135638945
(2R)-5-amino-2-[[2-[[(8S,9R,10R,13S,14S,17S)-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]-5-oxopentanoic acid
CID 124905883
(2R)-5-amino-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-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]-5-oxopentanoic acid
CID 99975153

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[[(8S,9S,10R,13S,14S,17S)-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-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[2-[[(8S,9S,10R,13S,14S,17S)-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-phenylpropanoate (CID 163070975) is methyl (2S)-2-[[2-[[(8S,9S,10R,13S,14S,17S)-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-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[[(8S,9S,10R,13S,14S,17S)-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-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[2-[[(8S,9S,10R,13S,14S,17S)-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-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1.
What is the InChIKey of methyl (2S)-2-[[2-[[(8S,9S,10R,13S,14S,17S)-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-phenylpropanoate?
The InChIKey is SEORXHZLSXQMQN-HCUAMRRQSA-N. The full InChI is InChI=1S/C31H42N2O5/c1-30-15-13-22(18-21(30)9-10-23-24-11-12-27(34)31(24,2)16-14-25(23)30)33-38-19-28(35)32-26(29(36)37-3)17-20-7-5-4-6-8-20/h4-8,18,23-27,34H,9-17,19H2,1-3H3,(H,32,35)/t23-,24+,25+,26+,27+,30+,31+/m1/s1.
What are the key properties of methyl (2S)-2-[[2-[[(8S,9S,10R,13S,14S,17S)-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-phenylpropanoate?
methyl (2S)-2-[[2-[[(8S,9S,10R,13S,14S,17S)-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-phenylpropanoate has a molecular weight of 522.69 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[[(8S,9S,10R,13S,14S,17S)-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-phenylpropanoate is sourced from PubChem (CID 163070975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).