4-[[[2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]methyl]benzoic acid

C31H40N2O5 — CID 162875812

IUPAC4-[[[2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]methyl]benzoic acid
SMILESCC(=O)[C@@H]1CC[C@H]2[C@H]3CCC4=CC(=NOCC(=O)NCc5ccc(C(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H40N2O5/c1-19(34)25-10-11-26-24-9-8-22-16-23(12-14-30(22,2)27(24)13-15-31(25,26)3)33-38-18-28(35)32-17-20-4-6-21(7-5-20)29(36)37/h4-7,16,24-27H,8-15,17-18H2,1-3H3,(H,32,35)(H,36,37)/t24-,25+,26+,27+,30+,31-/m1/s1
InChIKeyJWCOSNOSGWGQBB-JDPVEKSOSA-N
MW520.67 g/mol
LogP5.54
Rot. Bonds7

About 4-[[[2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]methyl]benzoic acid

4-[[[2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]methyl]benzoic acid (PubChem CID 162875812) has the molecular formula C31H40N2O5 and a molecular weight of 520.67 g/mol. Its IUPAC name is 4-[[[2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]methyl]benzoic acid
PubChem CID162875812
Molecular FormulaC31H40N2O5
Molecular Weight520.67 g/mol
Exact Mass520.29
IUPAC Name4-[[[2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]methyl]benzoic acid
SMILESCC(=O)[C@@H]1CC[C@H]2[C@H]3CCC4=CC(=NOCC(=O)NCc5ccc(C(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H40N2O5/c1-19(34)25-10-11-26-24-9-8-22-16-23(12-14-30(22,2)27(24)13-15-31(25,26)3)33-38-18-28(35)32-17-20-4-6-21(7-5-20)29(36)37/h4-7,16,24-27H,8-15,17-18H2,1-3H3,(H,32,35)(H,36,37)/t24-,25+,26+,27+,30+,31-/m1/s1
InChIKeyJWCOSNOSGWGQBB-JDPVEKSOSA-N
XLogP5.54
TPSA105.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 55.54
H-Bond Donors ≤ 52
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'}

Analyze 4-[[[2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

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-[[2-[[2-[(Z)-[(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]oxyacetyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 135639731
(3S)-4-[[2-[[(8S,9R,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylbutanoic acid
CID 124905459
(2S)-2-[[2-[[(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-phenylpropanoic acid
CID 163071731
tert-butyl N-[2-[2-[2-[[2-[(E)-[(10R,13S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 121360775
methyl (2S)-2-[[2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 163071006
methyl (2R)-2-[[2-[(E)-[(8S,9S,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]oxyacetyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 99568654
methyl (2R)-2-[[2-[(E)-[(8S,9S,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]oxyacetyl]amino]-2-phenylacetate
CID 95372384
2-[[(10R,13S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-(pyridin-3-ylmethyl)acetamide
CID 171141076
(2R)-1-[2-[[(8S,9S,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]oxyacetyl]pyrrolidine-2-carboxylic acid
CID 124905734
(3R)-3-[[2-[(Z)-[(8S,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-[(4S)-2,2-dimethyloxan-4-yl]propanoic acid
CID 124901260

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]methyl]benzoic acid (CID 162875812) is 4-[[[2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]methyl]benzoic acid is CC(=O)[C@@H]1CC[C@H]2[C@H]3CCC4=CC(=NOCC(=O)NCc5ccc(C(=O)O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 4-[[[2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]methyl]benzoic acid?
The InChIKey is JWCOSNOSGWGQBB-JDPVEKSOSA-N. The full InChI is InChI=1S/C31H40N2O5/c1-19(34)25-10-11-26-24-9-8-22-16-23(12-14-30(22,2)27(24)13-15-31(25,26)3)33-38-18-28(35)32-17-20-4-6-21(7-5-20)29(36)37/h4-7,16,24-27H,8-15,17-18H2,1-3H3,(H,32,35)(H,36,37)/t24-,25+,26+,27+,30+,31-/m1/s1.
What are the key properties of 4-[[[2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]methyl]benzoic acid?
4-[[[2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]methyl]benzoic acid has a molecular weight of 520.67 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 162875812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).