(12Z,16E)-1,1,3,7,15-pentahydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one

C27H45NO6S — CID 21341837

IUPAC(12Z,16E)-1,1,3,7,15-pentahydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one
SMILESC/C(=C/CC(O)/C(C)=C/c1csc(C)n1)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(O)O
InChIInChI=1S/C27H45NO6S/c1-16(11-12-22(29)18(3)13-21-15-35-20(5)28-21)9-8-10-17(2)25(33)19(4)26(34)27(6,7)23(30)14-24(31)32/h11,13,15,17,19,22-25,29-33H,8-10,12,14H2,1-7H3/b16-11-,18-13+
InChIKeyGDPFTHUSDOLYGN-ITGPROBPSA-N
MW511.73 g/mol
LogP4.01
Rot. Bonds15

About (12Z,16E)-1,1,3,7,15-pentahydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one

(12Z,16E)-1,1,3,7,15-pentahydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one (PubChem CID 21341837) has the molecular formula C27H45NO6S and a molecular weight of 511.73 g/mol. Its IUPAC name is (12Z,16E)-1,1,3,7,15-pentahydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one.

Molecular Properties

Compound Name(12Z,16E)-1,1,3,7,15-pentahydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one
PubChem CID21341837
Molecular FormulaC27H45NO6S
Molecular Weight511.73 g/mol
Exact Mass511.30
IUPAC Name(12Z,16E)-1,1,3,7,15-pentahydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one
SMILESC/C(=C/CC(O)/C(C)=C/c1csc(C)n1)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(O)O
InChIInChI=1S/C27H45NO6S/c1-16(11-12-22(29)18(3)13-21-15-35-20(5)28-21)9-8-10-17(2)25(33)19(4)26(34)27(6,7)23(30)14-24(31)32/h11,13,15,17,19,22-25,29-33H,8-10,12,14H2,1-7H3/b16-11-,18-13+
InChIKeyGDPFTHUSDOLYGN-ITGPROBPSA-N
XLogP4.01
TPSA131.11 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.73
LogP ≤ 54.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (12Z,16E)-1,1,3,7,15-pentahydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12Z,16E)-1,1,3,7,15-pentahydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one?
The IUPAC name of (12Z,16E)-1,1,3,7,15-pentahydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one (CID 21341837) is (12Z,16E)-1,1,3,7,15-pentahydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one.
What is the SMILES notation for (12Z,16E)-1,1,3,7,15-pentahydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one?
The canonical SMILES for (12Z,16E)-1,1,3,7,15-pentahydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one is C/C(=C/CC(O)/C(C)=C/c1csc(C)n1)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(O)O.
What is the InChIKey of (12Z,16E)-1,1,3,7,15-pentahydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one?
The InChIKey is GDPFTHUSDOLYGN-ITGPROBPSA-N. The full InChI is InChI=1S/C27H45NO6S/c1-16(11-12-22(29)18(3)13-21-15-35-20(5)28-21)9-8-10-17(2)25(33)19(4)26(34)27(6,7)23(30)14-24(31)32/h11,13,15,17,19,22-25,29-33H,8-10,12,14H2,1-7H3/b16-11-,18-13+.
What are the key properties of (12Z,16E)-1,1,3,7,15-pentahydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one?
(12Z,16E)-1,1,3,7,15-pentahydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one has a molecular weight of 511.73 g/mol, XLogP of 4.01, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z,16E)-1,1,3,7,15-pentahydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one is sourced from PubChem (CID 21341837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).