(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

C25H38N2O6 — CID 94849237

IUPAC(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
SMILESC[C@]12CC/C(=N\OCC(=O)N[C@H](CO)C(=O)O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIInChI=1S/C25H38N2O6/c1-23-9-6-16(27-33-14-21(29)26-20(13-28)22(30)31)12-15(23)4-5-17-18(23)7-10-24(2)19(17)8-11-25(24,3)32/h12,17-20,28,32H,4-11,13-14H2,1-3H3,(H,26,29)(H,30,31)/b27-16+/t17-,18+,19+,20-,23+,24+,25+/m1/s1
InChIKeyXTKJCJCPPRSNNR-XQIFPERBSA-N
MW462.59 g/mol
LogP2.63
Rot. Bonds6

About (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

(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 (PubChem CID 94849237) has the molecular formula C25H38N2O6 and a molecular weight of 462.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID94849237
Molecular FormulaC25H38N2O6
Molecular Weight462.59 g/mol
Exact Mass462.27
IUPAC Name(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
SMILESC[C@]12CC/C(=N\OCC(=O)N[C@H](CO)C(=O)O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIInChI=1S/C25H38N2O6/c1-23-9-6-16(27-33-14-21(29)26-20(13-28)22(30)31)12-15(23)4-5-17-18(23)7-10-24(2)19(17)8-11-25(24,3)32/h12,17-20,28,32H,4-11,13-14H2,1-3H3,(H,26,29)(H,30,31)/b27-16+/t17-,18+,19+,20-,23+,24+,25+/m1/s1
InChIKeyXTKJCJCPPRSNNR-XQIFPERBSA-N
XLogP2.63
TPSA128.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 52.63
H-Bond Donors ≤ 54
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 (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 with MolForge

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Related Compounds

(2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,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]-3-hydroxypropanoic acid
CID 40824878
(2R)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,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]-3-hydroxypropanoic acid
CID 40824880
2-[[2-[[(10R,13S,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]-3-hydroxypropanoic acid
CID 171141023
(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
(2R)-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]-4-methylsulfanylbutanoic acid
CID 94849201
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-[[(2R)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,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]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 99569496
(2S)-2-[[2-[(Z)-[(8R,9R,10R,13S,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]butanedioic acid
CID 124899347
(2R)-2-[[2-[[(8R,9S,10R,13S,14S,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]-4-methylpentanoic acid
CID 124866659
(2S)-2-[[2-[[(8R,9S,10R,13S,14R,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]-3-(1H-indol-3-yl)propanoic acid
CID 124905584
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]-4-methylpentanoic acid
CID 171141011

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC/C(=N\OCC(=O)N[C@H](CO)C(=O)O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O.
What is the InChIKey of (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?
The InChIKey is XTKJCJCPPRSNNR-XQIFPERBSA-N. The full InChI is InChI=1S/C25H38N2O6/c1-23-9-6-16(27-33-14-21(29)26-20(13-28)22(30)31)12-15(23)4-5-17-18(23)7-10-24(2)19(17)8-11-25(24,3)32/h12,17-20,28,32H,4-11,13-14H2,1-3H3,(H,26,29)(H,30,31)/b27-16+/t17-,18+,19+,20-,23+,24+,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 462.59 g/mol, XLogP of 2.63, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 94849237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).