1,3,7,15-tetrahydroxy-4,4,8,12,16-pentamethyl-7-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one

C26H43NO5S — CID 57175365

IUPAC1,3,7,15-tetrahydroxy-4,4,8,12,16-pentamethyl-7-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one
SMILESC=C(C)C(O)CC=C(C)CCCC(C)C(O)(CC(=O)C(C)(C)C(O)CCO)c1csc(C)n1
InChIInChI=1S/C26H43NO5S/c1-17(2)21(29)12-11-18(3)9-8-10-19(4)26(32,22-16-33-20(5)27-22)15-24(31)25(6,7)23(30)13-14-28/h11,16,19,21,23,28-30,32H,1,8-10,12-15H2,2-7H3
InChIKeyAQLPBWCMVYNFQW-UHFFFAOYSA-N
MW481.70 g/mol
LogP4.45
Rot. Bonds15

About 1,3,7,15-tetrahydroxy-4,4,8,12,16-pentamethyl-7-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one

1,3,7,15-tetrahydroxy-4,4,8,12,16-pentamethyl-7-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one (PubChem CID 57175365) has the molecular formula C26H43NO5S and a molecular weight of 481.70 g/mol. Its IUPAC name is 1,3,7,15-tetrahydroxy-4,4,8,12,16-pentamethyl-7-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one.

Molecular Properties

Compound Name1,3,7,15-tetrahydroxy-4,4,8,12,16-pentamethyl-7-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one
PubChem CID57175365
Molecular FormulaC26H43NO5S
Molecular Weight481.70 g/mol
Exact Mass481.29
IUPAC Name1,3,7,15-tetrahydroxy-4,4,8,12,16-pentamethyl-7-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one
SMILESC=C(C)C(O)CC=C(C)CCCC(C)C(O)(CC(=O)C(C)(C)C(O)CCO)c1csc(C)n1
InChIInChI=1S/C26H43NO5S/c1-17(2)21(29)12-11-18(3)9-8-10-19(4)26(32,22-16-33-20(5)27-22)15-24(31)25(6,7)23(30)13-14-28/h11,16,19,21,23,28-30,32H,1,8-10,12-15H2,2-7H3
InChIKeyAQLPBWCMVYNFQW-UHFFFAOYSA-N
XLogP4.45
TPSA110.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.70
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,7,15-tetrahydroxy-4,4,8,12,16-pentamethyl-7-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one?
The IUPAC name of 1,3,7,15-tetrahydroxy-4,4,8,12,16-pentamethyl-7-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one (CID 57175365) is 1,3,7,15-tetrahydroxy-4,4,8,12,16-pentamethyl-7-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one.
What is the SMILES notation for 1,3,7,15-tetrahydroxy-4,4,8,12,16-pentamethyl-7-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one?
The canonical SMILES for 1,3,7,15-tetrahydroxy-4,4,8,12,16-pentamethyl-7-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one is C=C(C)C(O)CC=C(C)CCCC(C)C(O)(CC(=O)C(C)(C)C(O)CCO)c1csc(C)n1.
What is the InChIKey of 1,3,7,15-tetrahydroxy-4,4,8,12,16-pentamethyl-7-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one?
The InChIKey is AQLPBWCMVYNFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO5S/c1-17(2)21(29)12-11-18(3)9-8-10-19(4)26(32,22-16-33-20(5)27-22)15-24(31)25(6,7)23(30)13-14-28/h11,16,19,21,23,28-30,32H,1,8-10,12-15H2,2-7H3.
What are the key properties of 1,3,7,15-tetrahydroxy-4,4,8,12,16-pentamethyl-7-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one?
1,3,7,15-tetrahydroxy-4,4,8,12,16-pentamethyl-7-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one has a molecular weight of 481.70 g/mol, XLogP of 4.45, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7,15-tetrahydroxy-4,4,8,12,16-pentamethyl-7-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one is sourced from PubChem (CID 57175365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).