(3R,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,3,30,31-tetrol

C40H56O4 — CID 11814034

IUPAC(3R,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,3,30,31-tetrol
SMILESCC(/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H](O)C(C)(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@H](O)C(C)(C)O
InChIInChI=1S/C40H56O4/c1-31(19-13-21-33(3)23-15-25-35(5)27-29-37(41)39(7,8)43)17-11-12-18-32(2)20-14-22-34(4)24-16-26-36(6)28-30-38(42)40(9,10)44/h11-30,37-38,41-44H,1-10H3/b12-11+,19-13+,20-14+,23-15+,24-16+,29-27+,30-28+,31-17+,32-18+,33-21+,34-22+,35-25+,36-26+/t37-,38-/m1/s1
InChIKeyFREWEFHGNSZGSU-GABTXSFTSA-N
MW600.88 g/mol
LogP8.82
Rot. Bonds16

About (3R,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,3,30,31-tetrol

(3R,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,3,30,31-tetrol (PubChem CID 11814034) has the molecular formula C40H56O4 and a molecular weight of 600.88 g/mol. Its IUPAC name is (3R,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,3,30,31-tetrol.

Molecular Properties

Compound Name(3R,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,3,30,31-tetrol
PubChem CID11814034
Molecular FormulaC40H56O4
Molecular Weight600.88 g/mol
Exact Mass600.42
IUPAC Name(3R,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,3,30,31-tetrol
SMILESCC(/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H](O)C(C)(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@H](O)C(C)(C)O
InChIInChI=1S/C40H56O4/c1-31(19-13-21-33(3)23-15-25-35(5)27-29-37(41)39(7,8)43)17-11-12-18-32(2)20-14-22-34(4)24-16-26-36(6)28-30-38(42)40(9,10)44/h11-30,37-38,41-44H,1-10H3/b12-11+,19-13+,20-14+,23-15+,24-16+,29-27+,30-28+,31-17+,32-18+,33-21+,34-22+,35-25+,36-26+/t37-,38-/m1/s1
InChIKeyFREWEFHGNSZGSU-GABTXSFTSA-N
XLogP8.82
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.88
LogP ≤ 58.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,3,30,31-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,3,30,31-tetrol?
The IUPAC name of (3R,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,3,30,31-tetrol (CID 11814034) is (3R,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,3,30,31-tetrol.
What is the SMILES notation for (3R,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,3,30,31-tetrol?
The canonical SMILES for (3R,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,3,30,31-tetrol is CC(/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H](O)C(C)(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@H](O)C(C)(C)O.
What is the InChIKey of (3R,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,3,30,31-tetrol?
The InChIKey is FREWEFHGNSZGSU-GABTXSFTSA-N. The full InChI is InChI=1S/C40H56O4/c1-31(19-13-21-33(3)23-15-25-35(5)27-29-37(41)39(7,8)43)17-11-12-18-32(2)20-14-22-34(4)24-16-26-36(6)28-30-38(42)40(9,10)44/h11-30,37-38,41-44H,1-10H3/b12-11+,19-13+,20-14+,23-15+,24-16+,29-27+,30-28+,31-17+,32-18+,33-21+,34-22+,35-25+,36-26+/t37-,38-/m1/s1.
What are the key properties of (3R,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,3,30,31-tetrol?
(3R,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,3,30,31-tetrol has a molecular weight of 600.88 g/mol, XLogP of 8.82, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30R)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,3,30,31-tetrol is sourced from PubChem (CID 11814034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).