2-[(E)-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]oxyacetic acid

C26H35NO8 — CID 46913362

IUPAC2-[(E)-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]oxyacetic acid
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/OCC(=O)O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1
InChIInChI=1S/C26H35NO8/c1-23-8-5-19-20(26(23,33)11-7-18(23)16-2-3-22(31)34-13-16)6-10-25(32)12-17(28)4-9-24(19,25)15-27-35-14-21(29)30/h2-3,13,15,17-20,28,32-33H,4-12,14H2,1H3,(H,29,30)/b27-15+/t17-,18+,19-,20+,23+,24-,25-,26-/m0/s1
InChIKeyZCHLOLHYBVBRLA-XQKAORNASA-N
MW489.57 g/mol
LogP2.42
Rot. Bonds5

About 2-[(E)-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]oxyacetic acid

2-[(E)-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]oxyacetic acid (PubChem CID 46913362) has the molecular formula C26H35NO8 and a molecular weight of 489.57 g/mol. Its IUPAC name is 2-[(E)-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]oxyacetic acid
PubChem CID46913362
Molecular FormulaC26H35NO8
Molecular Weight489.57 g/mol
Exact Mass489.24
IUPAC Name2-[(E)-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]oxyacetic acid
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/OCC(=O)O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1
InChIInChI=1S/C26H35NO8/c1-23-8-5-19-20(26(23,33)11-7-18(23)16-2-3-22(31)34-13-16)6-10-25(32)12-17(28)4-9-24(19,25)15-27-35-14-21(29)30/h2-3,13,15,17-20,28,32-33H,4-12,14H2,1H3,(H,29,30)/b27-15+/t17-,18+,19-,20+,23+,24-,25-,26-/m0/s1
InChIKeyZCHLOLHYBVBRLA-XQKAORNASA-N
XLogP2.42
TPSA149.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(E)-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]oxyacetic acid with MolForge

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Related Compounds

5-[(3S,5S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 10120
5-[(5S,10R,13R,14S)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 146158965
5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one;hydrate
CID 139053380
[10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-chloropropanoate
CID 13200452
5-[(3S,5R,8R,9R,10R,11R,13R,14S,17R)-3,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 163023396
3-(1-ethoxyethoxy)-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 110180815
[(3S,5S,8R,9S,10R,13R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10182028
5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-amino-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 90009823
[(3S,5S,8R,9S,10S,13R,14S,17R)-5,10,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 14-hydroxytetradecanoate
CID 171119011
5-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one;phosphoric acid
CID 121454533
ethanol;[10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[4-(3-hydroxypropyl)piperazine-1,4-diium-1-yl]propanoate;dichloride
CID 110180324
[5-acetyloxy-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 3905012

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]oxyacetic acid?
The IUPAC name of 2-[(E)-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]oxyacetic acid (CID 46913362) is 2-[(E)-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]oxyacetic acid?
The canonical SMILES for 2-[(E)-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]oxyacetic acid is C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/OCC(=O)O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1.
What is the InChIKey of 2-[(E)-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]oxyacetic acid?
The InChIKey is ZCHLOLHYBVBRLA-XQKAORNASA-N. The full InChI is InChI=1S/C26H35NO8/c1-23-8-5-19-20(26(23,33)11-7-18(23)16-2-3-22(31)34-13-16)6-10-25(32)12-17(28)4-9-24(19,25)15-27-35-14-21(29)30/h2-3,13,15,17-20,28,32-33H,4-12,14H2,1H3,(H,29,30)/b27-15+/t17-,18+,19-,20+,23+,24-,25-,26-/m0/s1.
What are the key properties of 2-[(E)-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]oxyacetic acid?
2-[(E)-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]oxyacetic acid has a molecular weight of 489.57 g/mol, XLogP of 2.42, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]oxyacetic acid is sourced from PubChem (CID 46913362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).