2-[[(10R,13S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid

C25H35NO6 — CID 24747633

IUPAC2-[[(10R,13S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
SMILESCC(=O)O[C@]1(C(C)=O)CCC2C3CCC4=CC(=NOCC(=O)O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C25H35NO6/c1-15(27)25(32-16(2)28)12-9-21-19-6-5-17-13-18(26-31-14-22(29)30)7-10-23(17,3)20(19)8-11-24(21,25)4/h13,19-21H,5-12,14H2,1-4H3,(H,29,30)/t19?,20?,21?,23-,24-,25-/m0/s1
InChIKeyNIJDYRWVCFKWIL-DWSVNQEMSA-N
MW445.56 g/mol
LogP4.30
Rot. Bonds5

About 2-[[(10R,13S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid

2-[[(10R,13S,17R)-17-acetyl-17-acetyloxy-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 24747633) has the molecular formula C25H35NO6 and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-[[(10R,13S,17R)-17-acetyl-17-acetyloxy-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-[[(10R,13S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
PubChem CID24747633
Molecular FormulaC25H35NO6
Molecular Weight445.56 g/mol
Exact Mass445.25
IUPAC Name2-[[(10R,13S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
SMILESCC(=O)O[C@]1(C(C)=O)CCC2C3CCC4=CC(=NOCC(=O)O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C25H35NO6/c1-15(27)25(32-16(2)28)12-9-21-19-6-5-17-13-18(26-31-14-22(29)30)7-10-23(17,3)20(19)8-11-24(21,25)4/h13,19-21H,5-12,14H2,1-4H3,(H,29,30)/t19?,20?,21?,23-,24-,25-/m0/s1
InChIKeyNIJDYRWVCFKWIL-DWSVNQEMSA-N
XLogP4.30
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.30
H-Bond Donors ≤ 51
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 2-[[(10R,13S,17R)-17-acetyl-17-acetyloxy-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-[(Z)-[(8S,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]oxyacetic acid
CID 172916852
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
[(8S,9R,10R,13S,14R,17S)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7001304
[(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11875277
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-[(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-[[(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 11873300
2-[[(8S,9S,10S,13R,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]oxyacetate
CID 11890417
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]propanoic acid
CID 71753245
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-methylbutanoic acid
CID 171141012
(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

Frequently Asked Questions

What is the IUPAC name of 2-[[(10R,13S,17R)-17-acetyl-17-acetyloxy-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-[[(10R,13S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid (CID 24747633) is 2-[[(10R,13S,17R)-17-acetyl-17-acetyloxy-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-[[(10R,13S,17R)-17-acetyl-17-acetyloxy-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-[[(10R,13S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid is CC(=O)O[C@]1(C(C)=O)CCC2C3CCC4=CC(=NOCC(=O)O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of 2-[[(10R,13S,17R)-17-acetyl-17-acetyloxy-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 NIJDYRWVCFKWIL-DWSVNQEMSA-N. The full InChI is InChI=1S/C25H35NO6/c1-15(27)25(32-16(2)28)12-9-21-19-6-5-17-13-18(26-31-14-22(29)30)7-10-23(17,3)20(19)8-11-24(21,25)4/h13,19-21H,5-12,14H2,1-4H3,(H,29,30)/t19?,20?,21?,23-,24-,25-/m0/s1.
What are the key properties of 2-[[(10R,13S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid?
2-[[(10R,13S,17R)-17-acetyl-17-acetyloxy-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 445.56 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(10R,13S,17R)-17-acetyl-17-acetyloxy-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 24747633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).