(5E,9E)-4,8-dihydroxy-3,5,7,9,11,13,15,17-octamethyl-12-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-5,9-dienoic acid

C33H60O10 — CID 118717552

IUPAC(5E,9E)-4,8-dihydroxy-3,5,7,9,11,13,15,17-octamethyl-12-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-5,9-dienoic acid
SMILESCCC(C)CC(C)CC(C)C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(C)/C=C(\C)C(O)C(C)/C=C(\C)C(O)C(C)CC(=O)O
InChIInChI=1S/C33H60O10/c1-10-17(2)11-18(3)12-23(8)32(43-33-31(41)30(40)29(39)25(16-34)42-33)24(9)14-21(6)27(37)19(4)13-20(5)28(38)22(7)15-26(35)36/h13-14,17-19,22-25,27-34,37-41H,10-12,15-16H2,1-9H3,(H,35,36)/b20-13+,21-14+/t17?,18?,19?,22?,23?,24?,25-,27?,28?,29-,30+,31+,32?,33+/m1/s1
InChIKeyJZGZPCJLZNDPKD-BRBNDELHSA-N
MW616.83 g/mol
LogP3.27
Rot. Bonds18

About (5E,9E)-4,8-dihydroxy-3,5,7,9,11,13,15,17-octamethyl-12-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-5,9-dienoic acid

(5E,9E)-4,8-dihydroxy-3,5,7,9,11,13,15,17-octamethyl-12-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-5,9-dienoic acid (PubChem CID 118717552) has the molecular formula C33H60O10 and a molecular weight of 616.83 g/mol. Its IUPAC name is (5E,9E)-4,8-dihydroxy-3,5,7,9,11,13,15,17-octamethyl-12-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-5,9-dienoic acid.

Molecular Properties

Compound Name(5E,9E)-4,8-dihydroxy-3,5,7,9,11,13,15,17-octamethyl-12-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-5,9-dienoic acid
PubChem CID118717552
Molecular FormulaC33H60O10
Molecular Weight616.83 g/mol
Exact Mass616.42
IUPAC Name(5E,9E)-4,8-dihydroxy-3,5,7,9,11,13,15,17-octamethyl-12-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-5,9-dienoic acid
SMILESCCC(C)CC(C)CC(C)C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(C)/C=C(\C)C(O)C(C)/C=C(\C)C(O)C(C)CC(=O)O
InChIInChI=1S/C33H60O10/c1-10-17(2)11-18(3)12-23(8)32(43-33-31(41)30(40)29(39)25(16-34)42-33)24(9)14-21(6)27(37)19(4)13-20(5)28(38)22(7)15-26(35)36/h13-14,17-19,22-25,27-34,37-41H,10-12,15-16H2,1-9H3,(H,35,36)/b20-13+,21-14+/t17?,18?,19?,22?,23?,24?,25-,27?,28?,29-,30+,31+,32?,33+/m1/s1
InChIKeyJZGZPCJLZNDPKD-BRBNDELHSA-N
XLogP3.27
TPSA177.14 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.83
LogP ≤ 53.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5E,9E)-4,8-dihydroxy-3,5,7,9,11,13,15,17-octamethyl-12-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-5,9-dienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5E,9E)-4,8-dihydroxy-3,5,7,9,11,13,15,17-octamethyl-12-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-5,9-dienoic acid?
The IUPAC name of (5E,9E)-4,8-dihydroxy-3,5,7,9,11,13,15,17-octamethyl-12-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-5,9-dienoic acid (CID 118717552) is (5E,9E)-4,8-dihydroxy-3,5,7,9,11,13,15,17-octamethyl-12-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-5,9-dienoic acid.
What is the SMILES notation for (5E,9E)-4,8-dihydroxy-3,5,7,9,11,13,15,17-octamethyl-12-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-5,9-dienoic acid?
The canonical SMILES for (5E,9E)-4,8-dihydroxy-3,5,7,9,11,13,15,17-octamethyl-12-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-5,9-dienoic acid is CCC(C)CC(C)CC(C)C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(C)/C=C(\C)C(O)C(C)/C=C(\C)C(O)C(C)CC(=O)O.
What is the InChIKey of (5E,9E)-4,8-dihydroxy-3,5,7,9,11,13,15,17-octamethyl-12-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-5,9-dienoic acid?
The InChIKey is JZGZPCJLZNDPKD-BRBNDELHSA-N. The full InChI is InChI=1S/C33H60O10/c1-10-17(2)11-18(3)12-23(8)32(43-33-31(41)30(40)29(39)25(16-34)42-33)24(9)14-21(6)27(37)19(4)13-20(5)28(38)22(7)15-26(35)36/h13-14,17-19,22-25,27-34,37-41H,10-12,15-16H2,1-9H3,(H,35,36)/b20-13+,21-14+/t17?,18?,19?,22?,23?,24?,25-,27?,28?,29-,30+,31+,32?,33+/m1/s1.
What are the key properties of (5E,9E)-4,8-dihydroxy-3,5,7,9,11,13,15,17-octamethyl-12-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-5,9-dienoic acid?
(5E,9E)-4,8-dihydroxy-3,5,7,9,11,13,15,17-octamethyl-12-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-5,9-dienoic acid has a molecular weight of 616.83 g/mol, XLogP of 3.27, 18 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,9E)-4,8-dihydroxy-3,5,7,9,11,13,15,17-octamethyl-12-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-5,9-dienoic acid is sourced from PubChem (CID 118717552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).