(4S,7R,8S,9S,10E,13E,16R)-8-hydroxy-4,5,5,7,9-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione

C28H40F3NO4S — CID 71001621

IUPAC(4S,7R,8S,9S,10E,13E,16R)-8-hydroxy-4,5,5,7,9-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
SMILESCc1nc(CC(C)[C@H]2C/C=C(/C(F)(F)F)C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)O2)cs1
InChIInChI=1S/C28H40F3NO4S/c1-16-9-8-10-21(28(29,30)31)11-12-23(17(2)13-22-15-37-20(5)32-22)36-24(33)14-18(3)27(6,7)26(35)19(4)25(16)34/h8-9,11,15-19,23,25,34H,10,12-14H2,1-7H3/b9-8+,21-11+/t16-,17?,18-,19+,23+,25-/m0/s1
InChIKeyCUUYSEFVADNYCK-XQEMFRDLSA-N
MW543.69 g/mol
LogP6.64
Rot. Bonds3

About (4S,7R,8S,9S,10E,13E,16R)-8-hydroxy-4,5,5,7,9-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione

(4S,7R,8S,9S,10E,13E,16R)-8-hydroxy-4,5,5,7,9-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione (PubChem CID 71001621) has the molecular formula C28H40F3NO4S and a molecular weight of 543.69 g/mol. Its IUPAC name is (4S,7R,8S,9S,10E,13E,16R)-8-hydroxy-4,5,5,7,9-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9S,10E,13E,16R)-8-hydroxy-4,5,5,7,9-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
PubChem CID71001621
Molecular FormulaC28H40F3NO4S
Molecular Weight543.69 g/mol
Exact Mass543.26
IUPAC Name(4S,7R,8S,9S,10E,13E,16R)-8-hydroxy-4,5,5,7,9-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
SMILESCc1nc(CC(C)[C@H]2C/C=C(/C(F)(F)F)C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)O2)cs1
InChIInChI=1S/C28H40F3NO4S/c1-16-9-8-10-21(28(29,30)31)11-12-23(17(2)13-22-15-37-20(5)32-22)36-24(33)14-18(3)27(6,7)26(35)19(4)25(16)34/h8-9,11,15-19,23,25,34H,10,12-14H2,1-7H3/b9-8+,21-11+/t16-,17?,18-,19+,23+,25-/m0/s1
InChIKeyCUUYSEFVADNYCK-XQEMFRDLSA-N
XLogP6.64
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S,7R,8S,9S,10E,13E,16R)-8-hydroxy-4,5,5,7,9-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,10E,13E,16R)-8-hydroxy-4,5,5,7,9-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The IUPAC name of (4S,7R,8S,9S,10E,13E,16R)-8-hydroxy-4,5,5,7,9-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione (CID 71001621) is (4S,7R,8S,9S,10E,13E,16R)-8-hydroxy-4,5,5,7,9-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione.
What is the SMILES notation for (4S,7R,8S,9S,10E,13E,16R)-8-hydroxy-4,5,5,7,9-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The canonical SMILES for (4S,7R,8S,9S,10E,13E,16R)-8-hydroxy-4,5,5,7,9-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione is Cc1nc(CC(C)[C@H]2C/C=C(/C(F)(F)F)C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)O2)cs1.
What is the InChIKey of (4S,7R,8S,9S,10E,13E,16R)-8-hydroxy-4,5,5,7,9-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The InChIKey is CUUYSEFVADNYCK-XQEMFRDLSA-N. The full InChI is InChI=1S/C28H40F3NO4S/c1-16-9-8-10-21(28(29,30)31)11-12-23(17(2)13-22-15-37-20(5)32-22)36-24(33)14-18(3)27(6,7)26(35)19(4)25(16)34/h8-9,11,15-19,23,25,34H,10,12-14H2,1-7H3/b9-8+,21-11+/t16-,17?,18-,19+,23+,25-/m0/s1.
What are the key properties of (4S,7R,8S,9S,10E,13E,16R)-8-hydroxy-4,5,5,7,9-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?
(4S,7R,8S,9S,10E,13E,16R)-8-hydroxy-4,5,5,7,9-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione has a molecular weight of 543.69 g/mol, XLogP of 6.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9S,10E,13E,16R)-8-hydroxy-4,5,5,7,9-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione is sourced from PubChem (CID 71001621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).