1-[2-[6-[(4E,10E,14E)-15-(3,4-dihydroxycyclohexa-1,5-dien-1-yl)-12-ethyl-3,9-dihydroxy-6,10,14-trimethylpentadeca-4,10,14-trien-2-yl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid

C40H61NO10 — CID 121480919

IUPAC1-[2-[6-[(4E,10E,14E)-15-(3,4-dihydroxycyclohexa-1,5-dien-1-yl)-12-ethyl-3,9-dihydroxy-6,10,14-trimethylpentadeca-4,10,14-trien-2-yl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid
SMILESCCC(/C=C(\C)C(O)CCC(C)/C=C/C(O)C(C)C1CCC(C)C(O)(C(=O)C(=O)N2CCCCC2C(=O)O)O1)C/C(C)=C/C1=CC(O)C(O)C=C1
InChIInChI=1S/C40H61NO10/c1-7-29(20-25(3)21-30-14-17-34(44)35(45)23-30)22-26(4)32(42)15-11-24(2)12-16-33(43)28(6)36-18-13-27(5)40(50,51-36)37(46)38(47)41-19-9-8-10-31(41)39(48)49/h12,14,16-17,21-24,27-29,31-36,42-45,50H,7-11,13,15,18-20H2,1-6H3,(H,48,49)/b16-12+,25-21+,26-22+
InChIKeyPSULDHYHXFQJAQ-DHRIEGMISA-N
MW715.93 g/mol
LogP4.38
Rot. Bonds16

About 1-[2-[6-[(4E,10E,14E)-15-(3,4-dihydroxycyclohexa-1,5-dien-1-yl)-12-ethyl-3,9-dihydroxy-6,10,14-trimethylpentadeca-4,10,14-trien-2-yl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid

1-[2-[6-[(4E,10E,14E)-15-(3,4-dihydroxycyclohexa-1,5-dien-1-yl)-12-ethyl-3,9-dihydroxy-6,10,14-trimethylpentadeca-4,10,14-trien-2-yl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid (PubChem CID 121480919) has the molecular formula C40H61NO10 and a molecular weight of 715.93 g/mol. Its IUPAC name is 1-[2-[6-[(4E,10E,14E)-15-(3,4-dihydroxycyclohexa-1,5-dien-1-yl)-12-ethyl-3,9-dihydroxy-6,10,14-trimethylpentadeca-4,10,14-trien-2-yl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[6-[(4E,10E,14E)-15-(3,4-dihydroxycyclohexa-1,5-dien-1-yl)-12-ethyl-3,9-dihydroxy-6,10,14-trimethylpentadeca-4,10,14-trien-2-yl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid
PubChem CID121480919
Molecular FormulaC40H61NO10
Molecular Weight715.93 g/mol
Exact Mass715.43
IUPAC Name1-[2-[6-[(4E,10E,14E)-15-(3,4-dihydroxycyclohexa-1,5-dien-1-yl)-12-ethyl-3,9-dihydroxy-6,10,14-trimethylpentadeca-4,10,14-trien-2-yl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid
SMILESCCC(/C=C(\C)C(O)CCC(C)/C=C/C(O)C(C)C1CCC(C)C(O)(C(=O)C(=O)N2CCCCC2C(=O)O)O1)C/C(C)=C/C1=CC(O)C(O)C=C1
InChIInChI=1S/C40H61NO10/c1-7-29(20-25(3)21-30-14-17-34(44)35(45)23-30)22-26(4)32(42)15-11-24(2)12-16-33(43)28(6)36-18-13-27(5)40(50,51-36)37(46)38(47)41-19-9-8-10-31(41)39(48)49/h12,14,16-17,21-24,27-29,31-36,42-45,50H,7-11,13,15,18-20H2,1-6H3,(H,48,49)/b16-12+,25-21+,26-22+
InChIKeyPSULDHYHXFQJAQ-DHRIEGMISA-N
XLogP4.38
TPSA185.06 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.93
LogP ≤ 54.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[2-[6-[(4E,10E,14E)-15-(3,4-dihydroxycyclohexa-1,5-dien-1-yl)-12-ethyl-3,9-dihydroxy-6,10,14-trimethylpentadeca-4,10,14-trien-2-yl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid with MolForge

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Related Compounds

[(E)-6-hydroxy-3,5-dimethylhept-3-en-2-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 145119133
1-[2-(2-hydroxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid
CID 121479909
(2S)-1-[2-[(2R,3R)-6-ethyl-2-hydroxy-3,5-dimethyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid
CID 154954404
[(E)-7-hydroxy-2,4,6-trimethyloct-4-en-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylate
CID 146233455
[(2R,3S)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-methylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 155264336
[4-(3,4-dihydroxycyclohexyl)-3-methylbutan-2-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 163880072
1-[2-(2-hydroxy-5-methoxy-3,6-dimethyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylic acid
CID 121475544
[1-(3-hydroxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 121479731
ethane;(6-hydroxy-4-methylcyclohexa-2,4-dien-1-yl) 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 145118460
3-[(3-hydroxyphenyl)methyl]pentan-2-yl 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 145119122
(2S)-1-[2-[(2R,3R,5S)-6-[(1S,3S,5E,10R,12S,13E)-7-ethyl-10-hydroxy-1-methoxy-3,5,12,13-tetramethyl-8-oxo-14-thiophen-3-yltetradeca-5,13-dienyl]-2-hydroxy-5-methoxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid
CID 143923424
(2S)-1-[2-[(2R,3R,6S)-6-[(2S,3E,5E,7E,9S,11R,13R,15E,17R,21S)-2,13-dimethoxy-22-[(3S)-3-methoxycyclohexyl]-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid
CID 138502447

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[(4E,10E,14E)-15-(3,4-dihydroxycyclohexa-1,5-dien-1-yl)-12-ethyl-3,9-dihydroxy-6,10,14-trimethylpentadeca-4,10,14-trien-2-yl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[2-[6-[(4E,10E,14E)-15-(3,4-dihydroxycyclohexa-1,5-dien-1-yl)-12-ethyl-3,9-dihydroxy-6,10,14-trimethylpentadeca-4,10,14-trien-2-yl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid (CID 121480919) is 1-[2-[6-[(4E,10E,14E)-15-(3,4-dihydroxycyclohexa-1,5-dien-1-yl)-12-ethyl-3,9-dihydroxy-6,10,14-trimethylpentadeca-4,10,14-trien-2-yl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[6-[(4E,10E,14E)-15-(3,4-dihydroxycyclohexa-1,5-dien-1-yl)-12-ethyl-3,9-dihydroxy-6,10,14-trimethylpentadeca-4,10,14-trien-2-yl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[6-[(4E,10E,14E)-15-(3,4-dihydroxycyclohexa-1,5-dien-1-yl)-12-ethyl-3,9-dihydroxy-6,10,14-trimethylpentadeca-4,10,14-trien-2-yl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid is CCC(/C=C(\C)C(O)CCC(C)/C=C/C(O)C(C)C1CCC(C)C(O)(C(=O)C(=O)N2CCCCC2C(=O)O)O1)C/C(C)=C/C1=CC(O)C(O)C=C1.
What is the InChIKey of 1-[2-[6-[(4E,10E,14E)-15-(3,4-dihydroxycyclohexa-1,5-dien-1-yl)-12-ethyl-3,9-dihydroxy-6,10,14-trimethylpentadeca-4,10,14-trien-2-yl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid?
The InChIKey is PSULDHYHXFQJAQ-DHRIEGMISA-N. The full InChI is InChI=1S/C40H61NO10/c1-7-29(20-25(3)21-30-14-17-34(44)35(45)23-30)22-26(4)32(42)15-11-24(2)12-16-33(43)28(6)36-18-13-27(5)40(50,51-36)37(46)38(47)41-19-9-8-10-31(41)39(48)49/h12,14,16-17,21-24,27-29,31-36,42-45,50H,7-11,13,15,18-20H2,1-6H3,(H,48,49)/b16-12+,25-21+,26-22+.
What are the key properties of 1-[2-[6-[(4E,10E,14E)-15-(3,4-dihydroxycyclohexa-1,5-dien-1-yl)-12-ethyl-3,9-dihydroxy-6,10,14-trimethylpentadeca-4,10,14-trien-2-yl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid?
1-[2-[6-[(4E,10E,14E)-15-(3,4-dihydroxycyclohexa-1,5-dien-1-yl)-12-ethyl-3,9-dihydroxy-6,10,14-trimethylpentadeca-4,10,14-trien-2-yl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid has a molecular weight of 715.93 g/mol, XLogP of 4.38, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-[(4E,10E,14E)-15-(3,4-dihydroxycyclohexa-1,5-dien-1-yl)-12-ethyl-3,9-dihydroxy-6,10,14-trimethylpentadeca-4,10,14-trien-2-yl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 121480919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).