2-[(Z)-[(8S,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]oxyacetic acid

C23H31NO4 — CID 40543457

IUPAC2-[(Z)-[(8S,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]oxyacetic acid
SMILESC#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C23H31NO4/c1-4-23(27)12-9-19-17-6-5-15-13-16(24-28-14-20(25)26)7-10-21(15,2)18(17)8-11-22(19,23)3/h1,13,17-19,27H,5-12,14H2,2-3H3,(H,25,26)/b24-16-/t17-,18+,19+,21-,22-,23+/m0/s1
InChIKeyMJDYUFYIOGAURV-ZNVITUPCSA-N
MW385.50 g/mol
LogP3.77
Rot. Bonds3

About 2-[(Z)-[(8S,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]oxyacetic acid

2-[(Z)-[(8S,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]oxyacetic acid (PubChem CID 40543457) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is 2-[(Z)-[(8S,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]oxyacetic acid.

Molecular Properties

Compound Name2-[(Z)-[(8S,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]oxyacetic acid
PubChem CID40543457
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name2-[(Z)-[(8S,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]oxyacetic acid
SMILESC#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C23H31NO4/c1-4-23(27)12-9-19-17-6-5-15-13-16(24-28-14-20(25)26)7-10-21(15,2)18(17)8-11-22(19,23)3/h1,13,17-19,27H,5-12,14H2,2-3H3,(H,25,26)/b24-16-/t17-,18+,19+,21-,22-,23+/m0/s1
InChIKeyMJDYUFYIOGAURV-ZNVITUPCSA-N
XLogP3.77
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(Z)-[(8S,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]oxyacetic acid with MolForge

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 2-[(E)-[(8R,9S,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]oxyacetate
CID 172961590
(2,5-dioxopyrrolidin-1-yl) 2-[(E)-[(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]oxyacetate
CID 172961589
(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-[(E)-[(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-methylbutanoic acid
CID 94849207
5-[[2-[(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]pentanoic acid
CID 3722710
(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
(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
(2S,3R)-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]-3-hydroxybutanoic acid
CID 51451266
2-[[2-[(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-hydroxybutanoic acid
CID 4670963
(2S,3S)-2-[[2-[(E)-[(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]-3-hydroxybutanoic acid
CID 162847723
4-[[[2-[(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]methyl]cyclohexane-1-carboxylic acid
CID 4616041

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[(8S,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]oxyacetic acid?
The IUPAC name of 2-[(Z)-[(8S,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]oxyacetic acid (CID 40543457) is 2-[(Z)-[(8S,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]oxyacetic acid.
What is the SMILES notation for 2-[(Z)-[(8S,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]oxyacetic acid?
The canonical SMILES for 2-[(Z)-[(8S,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]oxyacetic acid is C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of 2-[(Z)-[(8S,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]oxyacetic acid?
The InChIKey is MJDYUFYIOGAURV-ZNVITUPCSA-N. The full InChI is InChI=1S/C23H31NO4/c1-4-23(27)12-9-19-17-6-5-15-13-16(24-28-14-20(25)26)7-10-21(15,2)18(17)8-11-22(19,23)3/h1,13,17-19,27H,5-12,14H2,2-3H3,(H,25,26)/b24-16-/t17-,18+,19+,21-,22-,23+/m0/s1.
What are the key properties of 2-[(Z)-[(8S,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]oxyacetic acid?
2-[(Z)-[(8S,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]oxyacetic acid has a molecular weight of 385.50 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[(8S,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]oxyacetic acid is sourced from PubChem (CID 40543457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).