2-[5-methyl-6-(3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl)oxan-2-yl]propanoic acid

C33H58O7 — CID 3083021

IUPAC2-[5-methyl-6-(3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl)oxan-2-yl]propanoic acid
SMILESC=CCC(C)C=C(C)C(O)C(C)C=CCCC(O)C(C)C(O)C(C)C(O)C(C)C1OC(C(C)C(=O)O)CCC1C
InChIInChI=1S/C33H58O7/c1-10-13-19(2)18-22(5)29(35)20(3)14-11-12-15-27(34)23(6)30(36)25(8)31(37)26(9)32-21(4)16-17-28(40-32)24(7)33(38)39/h10-11,14,18-21,23-32,34-37H,1,12-13,15-17H2,2-9H3,(H,38,39)
InChIKeyCHYQBJKLYBRPQK-UHFFFAOYSA-N
MW566.82 g/mol
LogP5.37
Rot. Bonds17

About 2-[5-methyl-6-(3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl)oxan-2-yl]propanoic acid

2-[5-methyl-6-(3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl)oxan-2-yl]propanoic acid (PubChem CID 3083021) has the molecular formula C33H58O7 and a molecular weight of 566.82 g/mol. Its IUPAC name is 2-[5-methyl-6-(3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl)oxan-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-methyl-6-(3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl)oxan-2-yl]propanoic acid
PubChem CID3083021
Molecular FormulaC33H58O7
Molecular Weight566.82 g/mol
Exact Mass566.42
IUPAC Name2-[5-methyl-6-(3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl)oxan-2-yl]propanoic acid
SMILESC=CCC(C)C=C(C)C(O)C(C)C=CCCC(O)C(C)C(O)C(C)C(O)C(C)C1OC(C(C)C(=O)O)CCC1C
InChIInChI=1S/C33H58O7/c1-10-13-19(2)18-22(5)29(35)20(3)14-11-12-15-27(34)23(6)30(36)25(8)31(37)26(9)32-21(4)16-17-28(40-32)24(7)33(38)39/h10-11,14,18-21,23-32,34-37H,1,12-13,15-17H2,2-9H3,(H,38,39)
InChIKeyCHYQBJKLYBRPQK-UHFFFAOYSA-N
XLogP5.37
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.82
LogP ≤ 55.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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[(2S,3S,4S,5R)-2-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-14-carbamoyloxy-2,6,12-trihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-3,5-dimethyl-6-oxooxan-4-yl] acetate
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[(2S,3S,4S,5R)-2-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-6-acetyloxy-14-carbamoyloxy-2,12-dihydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]-3,5-dimethyl-6-oxooxan-4-yl] acetate
CID 9917900

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-6-(3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl)oxan-2-yl]propanoic acid?
The IUPAC name of 2-[5-methyl-6-(3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl)oxan-2-yl]propanoic acid (CID 3083021) is 2-[5-methyl-6-(3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl)oxan-2-yl]propanoic acid.
What is the SMILES notation for 2-[5-methyl-6-(3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl)oxan-2-yl]propanoic acid?
The canonical SMILES for 2-[5-methyl-6-(3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl)oxan-2-yl]propanoic acid is C=CCC(C)C=C(C)C(O)C(C)C=CCCC(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-(3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl)oxan-2-yl]propanoic acid?
The InChIKey is CHYQBJKLYBRPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58O7/c1-10-13-19(2)18-22(5)29(35)20(3)14-11-12-15-27(34)23(6)30(36)25(8)31(37)26(9)32-21(4)16-17-28(40-32)24(7)33(38)39/h10-11,14,18-21,23-32,34-37H,1,12-13,15-17H2,2-9H3,(H,38,39).
What are the key properties of 2-[5-methyl-6-(3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl)oxan-2-yl]propanoic acid?
2-[5-methyl-6-(3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl)oxan-2-yl]propanoic acid has a molecular weight of 566.82 g/mol, XLogP of 5.37, 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-(3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl)oxan-2-yl]propanoic acid is sourced from PubChem (CID 3083021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).