2-[(2E,6E)-11,15,19,23,27,31-hexahydroxy-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6-dienyl]-3-hydroxy-3-methyl-2H-naphthalene-1,4-dione

C51H86O9 — CID 171120626

IUPAC2-[(2E,6E)-11,15,19,23,27,31-hexahydroxy-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6-dienyl]-3-hydroxy-3-methyl-2H-naphthalene-1,4-dione
SMILESC/C(=C\CC1C(=O)c2ccccc2C(=O)C1(C)O)CC/C=C(\C)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(C)O
InChIInChI=1S/C51H86O9/c1-38(20-13-21-39(2)25-26-42-43(52)40-23-11-12-24-41(40)44(53)51(42,10)60)22-14-28-46(5,55)30-16-32-48(7,57)34-18-36-50(9,59)37-19-35-49(8,58)33-17-31-47(6,56)29-15-27-45(3,4)54/h11-12,20,23-25,42,54-60H,13-19,21-22,26-37H2,1-10H3/b38-20+,39-25+
InChIKeyLIMRANXYTRJBSS-GMCNMTGBSA-N
MW843.24 g/mol
LogP10.04
Rot. Bonds29

About 2-[(2E,6E)-11,15,19,23,27,31-hexahydroxy-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6-dienyl]-3-hydroxy-3-methyl-2H-naphthalene-1,4-dione

2-[(2E,6E)-11,15,19,23,27,31-hexahydroxy-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6-dienyl]-3-hydroxy-3-methyl-2H-naphthalene-1,4-dione (PubChem CID 171120626) has the molecular formula C51H86O9 and a molecular weight of 843.24 g/mol. Its IUPAC name is 2-[(2E,6E)-11,15,19,23,27,31-hexahydroxy-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6-dienyl]-3-hydroxy-3-methyl-2H-naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[(2E,6E)-11,15,19,23,27,31-hexahydroxy-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6-dienyl]-3-hydroxy-3-methyl-2H-naphthalene-1,4-dione
PubChem CID171120626
Molecular FormulaC51H86O9
Molecular Weight843.24 g/mol
Exact Mass842.63
IUPAC Name2-[(2E,6E)-11,15,19,23,27,31-hexahydroxy-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6-dienyl]-3-hydroxy-3-methyl-2H-naphthalene-1,4-dione
SMILESC/C(=C\CC1C(=O)c2ccccc2C(=O)C1(C)O)CC/C=C(\C)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(C)O
InChIInChI=1S/C51H86O9/c1-38(20-13-21-39(2)25-26-42-43(52)40-23-11-12-24-41(40)44(53)51(42,10)60)22-14-28-46(5,55)30-16-32-48(7,57)34-18-36-50(9,59)37-19-35-49(8,58)33-17-31-47(6,56)29-15-27-45(3,4)54/h11-12,20,23-25,42,54-60H,13-19,21-22,26-37H2,1-10H3/b38-20+,39-25+
InChIKeyLIMRANXYTRJBSS-GMCNMTGBSA-N
XLogP10.04
TPSA175.75 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.24
LogP ≤ 510.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(2E,6E)-11,15,19,23,27,31-hexahydroxy-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6-dienyl]-3-hydroxy-3-methyl-2H-naphthalene-1,4-dione with MolForge

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Related Compounds

3-hydroxy-3-methyl-2-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-2H-naphthalene-1,4-dione
CID 11953813
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,34-pentaene-1,19,23,27,31-pentol
CID 3035757
4-hydroxy-5-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-2,3-dimethoxy-6-methylcyclohex-2-en-1-one
CID 66794142
(Z)-10-hydroxy-6,10-dimethylundec-5-en-2-one
CID 14537577
(2R,3S)-2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-2,3-dihydronaphthalene-1,4-dione
CID 6604337
(2E,6E,10E)-26-[4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7,11,15,19,23-hexamethylhexacosa-2,6,10-triene-1,15,19,23-tetrol
CID 171344868
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,10,14,34-pentaene-3,19,23,27,31-pentol
CID 73017728
3,10-dihydroxy-5-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
CID 143942458
(2E,6E,10E,15S,19S,23S,27S)-30-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7,11,15,19,23,27-heptamethyltriaconta-2,6,10-triene-1,15,19,23,27-pentol
CID 95224359
30-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3,7,11,15,19,23,27-heptamethyltriaconta-2,6,10,14-tetraene-1,19,23,27-tetrol
CID 3035758
2,3-dihydroxy-3-methyl-2H-naphthalene-1,4-dione
CID 70396828
(1R,12S)-2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
CID 171422854

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,6E)-11,15,19,23,27,31-hexahydroxy-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6-dienyl]-3-hydroxy-3-methyl-2H-naphthalene-1,4-dione?
The IUPAC name of 2-[(2E,6E)-11,15,19,23,27,31-hexahydroxy-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6-dienyl]-3-hydroxy-3-methyl-2H-naphthalene-1,4-dione (CID 171120626) is 2-[(2E,6E)-11,15,19,23,27,31-hexahydroxy-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6-dienyl]-3-hydroxy-3-methyl-2H-naphthalene-1,4-dione.
What is the SMILES notation for 2-[(2E,6E)-11,15,19,23,27,31-hexahydroxy-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6-dienyl]-3-hydroxy-3-methyl-2H-naphthalene-1,4-dione?
The canonical SMILES for 2-[(2E,6E)-11,15,19,23,27,31-hexahydroxy-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6-dienyl]-3-hydroxy-3-methyl-2H-naphthalene-1,4-dione is C/C(=C\CC1C(=O)c2ccccc2C(=O)C1(C)O)CC/C=C(\C)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(C)O.
What is the InChIKey of 2-[(2E,6E)-11,15,19,23,27,31-hexahydroxy-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6-dienyl]-3-hydroxy-3-methyl-2H-naphthalene-1,4-dione?
The InChIKey is LIMRANXYTRJBSS-GMCNMTGBSA-N. The full InChI is InChI=1S/C51H86O9/c1-38(20-13-21-39(2)25-26-42-43(52)40-23-11-12-24-41(40)44(53)51(42,10)60)22-14-28-46(5,55)30-16-32-48(7,57)34-18-36-50(9,59)37-19-35-49(8,58)33-17-31-47(6,56)29-15-27-45(3,4)54/h11-12,20,23-25,42,54-60H,13-19,21-22,26-37H2,1-10H3/b38-20+,39-25+.
What are the key properties of 2-[(2E,6E)-11,15,19,23,27,31-hexahydroxy-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6-dienyl]-3-hydroxy-3-methyl-2H-naphthalene-1,4-dione?
2-[(2E,6E)-11,15,19,23,27,31-hexahydroxy-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6-dienyl]-3-hydroxy-3-methyl-2H-naphthalene-1,4-dione has a molecular weight of 843.24 g/mol, XLogP of 10.04, 29 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6E)-11,15,19,23,27,31-hexahydroxy-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6-dienyl]-3-hydroxy-3-methyl-2H-naphthalene-1,4-dione is sourced from PubChem (CID 171120626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).