[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[3-[6-(dihydroxyamino)oxyhexanoyloxy]-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] 6-(dihydroxyamino)oxyhexanoate

C52H78N2O10 — CID 88865683

IUPAC[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[3-[6-(dihydroxyamino)oxyhexanoyloxy]-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] 6-(dihydroxyamino)oxyhexanoate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(OC(=O)CCCCCON(O)O)CCC2(C)C)C(C)(C)CCC1OC(=O)CCCCCON(O)O
InChIInChI=1S/C52H78N2O10/c1-39(23-19-25-41(3)29-31-45-43(5)47(33-35-51(45,7)8)63-49(55)27-13-11-17-37-61-53(57)58)21-15-16-22-40(2)24-20-26-42(4)30-32-46-44(6)48(34-36-52(46,9)10)64-50(56)28-14-12-18-38-62-54(59)60/h15-16,19-26,29-32,47-48,57-60H,11-14,17-18,27-28,33-38H2,1-10H3/b16-15+,23-19+,24-20+,31-29+,32-30+,39-21+,40-22+,41-25+,42-26+
InChIKeyHMUIVEXIXFIFKY-ZBBHMOHPSA-N
MW891.20 g/mol
LogP12.79
Rot. Bonds26

About [3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[3-[6-(dihydroxyamino)oxyhexanoyloxy]-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] 6-(dihydroxyamino)oxyhexanoate

[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[3-[6-(dihydroxyamino)oxyhexanoyloxy]-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] 6-(dihydroxyamino)oxyhexanoate (PubChem CID 88865683) has the molecular formula C52H78N2O10 and a molecular weight of 891.20 g/mol. Its IUPAC name is [3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[3-[6-(dihydroxyamino)oxyhexanoyloxy]-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] 6-(dihydroxyamino)oxyhexanoate.

Molecular Properties

Compound Name[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[3-[6-(dihydroxyamino)oxyhexanoyloxy]-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] 6-(dihydroxyamino)oxyhexanoate
PubChem CID88865683
Molecular FormulaC52H78N2O10
Molecular Weight891.20 g/mol
Exact Mass890.57
IUPAC Name[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[3-[6-(dihydroxyamino)oxyhexanoyloxy]-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] 6-(dihydroxyamino)oxyhexanoate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(OC(=O)CCCCCON(O)O)CCC2(C)C)C(C)(C)CCC1OC(=O)CCCCCON(O)O
InChIInChI=1S/C52H78N2O10/c1-39(23-19-25-41(3)29-31-45-43(5)47(33-35-51(45,7)8)63-49(55)27-13-11-17-37-61-53(57)58)21-15-16-22-40(2)24-20-26-42(4)30-32-46-44(6)48(34-36-52(46,9)10)64-50(56)28-14-12-18-38-62-54(59)60/h15-16,19-26,29-32,47-48,57-60H,11-14,17-18,27-28,33-38H2,1-10H3/b16-15+,23-19+,24-20+,31-29+,32-30+,39-21+,40-22+,41-25+,42-26+
InChIKeyHMUIVEXIXFIFKY-ZBBHMOHPSA-N
XLogP12.79
TPSA158.46 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.20
LogP ≤ 512.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[3-[6-(dihydroxyamino)oxyhexanoyloxy]-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] 6-(dihydroxyamino)oxyhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[3-[6-(dihydroxyamino)oxyhexanoyloxy]-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] 6-(dihydroxyamino)oxyhexanoate?
The IUPAC name of [3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[3-[6-(dihydroxyamino)oxyhexanoyloxy]-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] 6-(dihydroxyamino)oxyhexanoate (CID 88865683) is [3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[3-[6-(dihydroxyamino)oxyhexanoyloxy]-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] 6-(dihydroxyamino)oxyhexanoate.
What is the SMILES notation for [3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[3-[6-(dihydroxyamino)oxyhexanoyloxy]-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] 6-(dihydroxyamino)oxyhexanoate?
The canonical SMILES for [3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[3-[6-(dihydroxyamino)oxyhexanoyloxy]-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] 6-(dihydroxyamino)oxyhexanoate is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(OC(=O)CCCCCON(O)O)CCC2(C)C)C(C)(C)CCC1OC(=O)CCCCCON(O)O.
What is the InChIKey of [3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[3-[6-(dihydroxyamino)oxyhexanoyloxy]-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] 6-(dihydroxyamino)oxyhexanoate?
The InChIKey is HMUIVEXIXFIFKY-ZBBHMOHPSA-N. The full InChI is InChI=1S/C52H78N2O10/c1-39(23-19-25-41(3)29-31-45-43(5)47(33-35-51(45,7)8)63-49(55)27-13-11-17-37-61-53(57)58)21-15-16-22-40(2)24-20-26-42(4)30-32-46-44(6)48(34-36-52(46,9)10)64-50(56)28-14-12-18-38-62-54(59)60/h15-16,19-26,29-32,47-48,57-60H,11-14,17-18,27-28,33-38H2,1-10H3/b16-15+,23-19+,24-20+,31-29+,32-30+,39-21+,40-22+,41-25+,42-26+.
What are the key properties of [3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[3-[6-(dihydroxyamino)oxyhexanoyloxy]-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] 6-(dihydroxyamino)oxyhexanoate?
[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[3-[6-(dihydroxyamino)oxyhexanoyloxy]-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] 6-(dihydroxyamino)oxyhexanoate has a molecular weight of 891.20 g/mol, XLogP of 12.79, 26 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[3-[6-(dihydroxyamino)oxyhexanoyloxy]-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] 6-(dihydroxyamino)oxyhexanoate is sourced from PubChem (CID 88865683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).