2-[(E)-(3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid

C20H25NO5 — CID 21252142

IUPAC2-[(E)-(3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid
SMILESCC12CCC3c4ccc(O)cc4/C(=N/OCC(=O)O)CC3C1CCC2O
InChIInChI=1S/C20H25NO5/c1-20-7-6-13-12-3-2-11(22)8-15(12)17(21-26-10-19(24)25)9-14(13)16(20)4-5-18(20)23/h2-3,8,13-14,16,18,22-23H,4-7,9-10H2,1H3,(H,24,25)/b21-17+
InChIKeyAWARIMYXKAIIGO-HEHNFIMWSA-N
MW359.42 g/mol
LogP2.87
Rot. Bonds3

About 2-[(E)-(3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid

2-[(E)-(3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid (PubChem CID 21252142) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is 2-[(E)-(3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-(3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid
PubChem CID21252142
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name2-[(E)-(3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid
SMILESCC12CCC3c4ccc(O)cc4/C(=N/OCC(=O)O)CC3C1CCC2O
InChIInChI=1S/C20H25NO5/c1-20-7-6-13-12-3-2-11(22)8-15(12)17(21-26-10-19(24)25)9-14(13)16(20)4-5-18(20)23/h2-3,8,13-14,16,18,22-23H,4-7,9-10H2,1H3,(H,24,25)/b21-17+
InChIKeyAWARIMYXKAIIGO-HEHNFIMWSA-N
XLogP2.87
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-[(17R)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxypropan-2-one
CID 91375728
4-[(E)-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxybutane-1-sulfonic acid
CID 15497808
(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 161011013
(17R)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 25118757
(6E,8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-[(3-nitrophenyl)methoxyimino]-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol
CID 11294263
acetic acid;(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158530007
2-[[[(8R,9S,13S,14S,17S)-3,17-dihydroxy-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile
CID 87849872
4-[[(E)-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile
CID 11453640
13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol
CID 622994
(8R,9S,13S,14S)-2-methoxy-13-methyl-6-[[4-(trifluoromethoxy)phenyl]methoxyimino]-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol
CID 152759235
(8R,9S,13S,14S)-2-methoxy-13-methyl-6-[[4-(trifluoromethylsulfanyl)phenyl]methoxyimino]-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol
CID 152759236
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid?
The IUPAC name of 2-[(E)-(3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid (CID 21252142) is 2-[(E)-(3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-(3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid?
The canonical SMILES for 2-[(E)-(3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid is CC12CCC3c4ccc(O)cc4/C(=N/OCC(=O)O)CC3C1CCC2O.
What is the InChIKey of 2-[(E)-(3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid?
The InChIKey is AWARIMYXKAIIGO-HEHNFIMWSA-N. The full InChI is InChI=1S/C20H25NO5/c1-20-7-6-13-12-3-2-11(22)8-15(12)17(21-26-10-19(24)25)9-14(13)16(20)4-5-18(20)23/h2-3,8,13-14,16,18,22-23H,4-7,9-10H2,1H3,(H,24,25)/b21-17+.
What are the key properties of 2-[(E)-(3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid?
2-[(E)-(3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid has a molecular weight of 359.42 g/mol, XLogP of 2.87, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid is sourced from PubChem (CID 21252142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).