(2,5-dioxopyrrolidin-1-yl) 2-[(E)-(10,13,17-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetate

C26H36N2O5 — CID 172983012

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[(E)-(10,13,17-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetate
SMILESCC1CCC2C3CCC4=C/C(=N/OCC(=O)ON5C(=O)CCC5=O)CCC4(C)C3CCC12C
InChIInChI=1S/C26H36N2O5/c1-16-4-7-20-19-6-5-17-14-18(10-12-26(17,3)21(19)11-13-25(16,20)2)27-32-15-24(31)33-28-22(29)8-9-23(28)30/h14,16,19-21H,4-13,15H2,1-3H3/b27-18+
InChIKeyYQDKMZBFLMOGKU-OVVQPSECSA-N
MW456.58 g/mol
LogP4.57
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) 2-[(E)-(10,13,17-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetate

(2,5-dioxopyrrolidin-1-yl) 2-[(E)-(10,13,17-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetate (PubChem CID 172983012) has the molecular formula C26H36N2O5 and a molecular weight of 456.58 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[(E)-(10,13,17-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[(E)-(10,13,17-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetate
PubChem CID172983012
Molecular FormulaC26H36N2O5
Molecular Weight456.58 g/mol
Exact Mass456.26
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[(E)-(10,13,17-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetate
SMILESCC1CCC2C3CCC4=C/C(=N/OCC(=O)ON5C(=O)CCC5=O)CCC4(C)C3CCC12C
InChIInChI=1S/C26H36N2O5/c1-16-4-7-20-19-6-5-17-14-18(10-12-26(17,3)21(19)11-13-25(16,20)2)27-32-15-24(31)33-28-22(29)8-9-23(28)30/h14,16,19-21H,4-13,15H2,1-3H3/b27-18+
InChIKeyYQDKMZBFLMOGKU-OVVQPSECSA-N
XLogP4.57
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.57
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 2-[(E)-[(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]oxyacetate
CID 124868042
(2,5-dioxopyrrolidin-1-yl) 2-[(Z)-[(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]oxyacetate
CID 95371873
(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-[(Z)-[(8S,9S,10R,13S,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]oxyacetate
CID 172972262
(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
2-[(E)-[(8S,9R,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]oxyacetic acid
CID 124899203
2-[[(8R,9R,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
CID 11872038
2-[[(10R,13S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
CID 170836443
2-[[(8S,9R,10R,13S,14R,17S)-10,13-dimethyl-17-propanoyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate
CID 11873285
methyl 3-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-acetyloxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoate
CID 10960993
2-[[(8S,9R,10R,13S,14S,17R)-10,13-dimethyl-17-propanoyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate
CID 11873279
sodium 2-[[(8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate
CID 172854426

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[(E)-(10,13,17-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[(E)-(10,13,17-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetate (CID 172983012) is (2,5-dioxopyrrolidin-1-yl) 2-[(E)-(10,13,17-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[(E)-(10,13,17-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[(E)-(10,13,17-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetate is CC1CCC2C3CCC4=C/C(=N/OCC(=O)ON5C(=O)CCC5=O)CCC4(C)C3CCC12C.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[(E)-(10,13,17-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetate?
The InChIKey is YQDKMZBFLMOGKU-OVVQPSECSA-N. The full InChI is InChI=1S/C26H36N2O5/c1-16-4-7-20-19-6-5-17-14-18(10-12-26(17,3)21(19)11-13-25(16,20)2)27-32-15-24(31)33-28-22(29)8-9-23(28)30/h14,16,19-21H,4-13,15H2,1-3H3/b27-18+.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[(E)-(10,13,17-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetate?
(2,5-dioxopyrrolidin-1-yl) 2-[(E)-(10,13,17-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetate has a molecular weight of 456.58 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[(E)-(10,13,17-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene)amino]oxyacetate is sourced from PubChem (CID 172983012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).