2-[5-methyl-6-[(10E,14E)-3,5,7,13-tetrahydroxy-4,6,10,12,14-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoic acid

C33H60O7 — CID 5478004

IUPAC2-[5-methyl-6-[(10E,14E)-3,5,7,13-tetrahydroxy-4,6,10,12,14-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoic acid
SMILESCCCC/C=C(\C)C(O)C(C)/C=C(\C)CCC(O)C(C)C(O)C(C)C(O)C(C)C1OC(C(C)C(=O)O)CCC1C
InChIInChI=1S/C33H60O7/c1-10-11-12-13-20(3)29(35)22(5)18-19(2)14-16-27(34)23(6)30(36)25(8)31(37)26(9)32-21(4)15-17-28(40-32)24(7)33(38)39/h13,18,21-32,34-37H,10-12,14-17H2,1-9H3,(H,38,39)/b19-18+,20-13+
InChIKeyKSQNIHKYSGUCLE-UETGCZNMSA-N
MW568.84 g/mol
LogP5.74
Rot. Bonds17

About 2-[5-methyl-6-[(10E,14E)-3,5,7,13-tetrahydroxy-4,6,10,12,14-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoic acid

2-[5-methyl-6-[(10E,14E)-3,5,7,13-tetrahydroxy-4,6,10,12,14-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoic acid (PubChem CID 5478004) has the molecular formula C33H60O7 and a molecular weight of 568.84 g/mol. Its IUPAC name is 2-[5-methyl-6-[(10E,14E)-3,5,7,13-tetrahydroxy-4,6,10,12,14-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-methyl-6-[(10E,14E)-3,5,7,13-tetrahydroxy-4,6,10,12,14-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoic acid
PubChem CID5478004
Molecular FormulaC33H60O7
Molecular Weight568.84 g/mol
Exact Mass568.43
IUPAC Name2-[5-methyl-6-[(10E,14E)-3,5,7,13-tetrahydroxy-4,6,10,12,14-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoic acid
SMILESCCCC/C=C(\C)C(O)C(C)/C=C(\C)CCC(O)C(C)C(O)C(C)C(O)C(C)C1OC(C(C)C(=O)O)CCC1C
InChIInChI=1S/C33H60O7/c1-10-11-12-13-20(3)29(35)22(5)18-19(2)14-16-27(34)23(6)30(36)25(8)31(37)26(9)32-21(4)15-17-28(40-32)24(7)33(38)39/h13,18,21-32,34-37H,10-12,14-17H2,1-9H3,(H,38,39)/b19-18+,20-13+
InChIKeyKSQNIHKYSGUCLE-UETGCZNMSA-N
XLogP5.74
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.84
LogP ≤ 55.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-6-[(10E,14E)-3,5,7,13-tetrahydroxy-4,6,10,12,14-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoic acid?
The IUPAC name of 2-[5-methyl-6-[(10E,14E)-3,5,7,13-tetrahydroxy-4,6,10,12,14-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoic acid (CID 5478004) is 2-[5-methyl-6-[(10E,14E)-3,5,7,13-tetrahydroxy-4,6,10,12,14-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoic acid.
What is the SMILES notation for 2-[5-methyl-6-[(10E,14E)-3,5,7,13-tetrahydroxy-4,6,10,12,14-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoic acid?
The canonical SMILES for 2-[5-methyl-6-[(10E,14E)-3,5,7,13-tetrahydroxy-4,6,10,12,14-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoic acid is CCCC/C=C(\C)C(O)C(C)/C=C(\C)CCC(O)C(C)C(O)C(C)C(O)C(C)C1OC(C(C)C(=O)O)CCC1C.
What is the InChIKey of 2-[5-methyl-6-[(10E,14E)-3,5,7,13-tetrahydroxy-4,6,10,12,14-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoic acid?
The InChIKey is KSQNIHKYSGUCLE-UETGCZNMSA-N. The full InChI is InChI=1S/C33H60O7/c1-10-11-12-13-20(3)29(35)22(5)18-19(2)14-16-27(34)23(6)30(36)25(8)31(37)26(9)32-21(4)15-17-28(40-32)24(7)33(38)39/h13,18,21-32,34-37H,10-12,14-17H2,1-9H3,(H,38,39)/b19-18+,20-13+.
What are the key properties of 2-[5-methyl-6-[(10E,14E)-3,5,7,13-tetrahydroxy-4,6,10,12,14-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoic acid?
2-[5-methyl-6-[(10E,14E)-3,5,7,13-tetrahydroxy-4,6,10,12,14-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoic acid has a molecular weight of 568.84 g/mol, XLogP of 5.74, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-6-[(10E,14E)-3,5,7,13-tetrahydroxy-4,6,10,12,14-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoic acid is sourced from PubChem (CID 5478004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).