(4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione

C27H38F3NO5S — CID 71113073

IUPAC(4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
SMILESCC1=NC(/C=C(\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](O)CC(=O)O2)CS1
InChIInChI=1S/C27H38F3NO5S/c1-15-8-7-9-19(27(28,29)30)10-11-21(16(2)12-20-14-37-18(4)31-20)36-23(33)13-22(32)26(5,6)25(35)17(3)24(15)34/h7-8,10,12,15,17,20-22,24,32,34H,9,11,13-14H2,1-6H3/b8-7+,16-12+,19-10+/t15-,17+,20?,21-,22-,24-/m0/s1
InChIKeyDRRNVWNLIACLJN-LBKUDPQOSA-N
MW545.66 g/mol
LogP5.20
Rot. Bonds2

About (4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione

(4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione (PubChem CID 71113073) has the molecular formula C27H38F3NO5S and a molecular weight of 545.66 g/mol. Its IUPAC name is (4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
PubChem CID71113073
Molecular FormulaC27H38F3NO5S
Molecular Weight545.66 g/mol
Exact Mass545.24
IUPAC Name(4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
SMILESCC1=NC(/C=C(\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](O)CC(=O)O2)CS1
InChIInChI=1S/C27H38F3NO5S/c1-15-8-7-9-19(27(28,29)30)10-11-21(16(2)12-20-14-37-18(4)31-20)36-23(33)13-22(32)26(5,6)25(35)17(3)24(15)34/h7-8,10,12,15,17,20-22,24,32,34H,9,11,13-14H2,1-6H3/b8-7+,16-12+,19-10+/t15-,17+,20?,21-,22-,24-/m0/s1
InChIKeyDRRNVWNLIACLJN-LBKUDPQOSA-N
XLogP5.20
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)prop-1-en-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,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The IUPAC name of (4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione (CID 71113073) is (4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione.
What is the SMILES notation for (4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The canonical SMILES for (4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione is CC1=NC(/C=C(\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](O)CC(=O)O2)CS1.
What is the InChIKey of (4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?
The InChIKey is DRRNVWNLIACLJN-LBKUDPQOSA-N. The full InChI is InChI=1S/C27H38F3NO5S/c1-15-8-7-9-19(27(28,29)30)10-11-21(16(2)12-20-14-37-18(4)31-20)36-23(33)13-22(32)26(5,6)25(35)17(3)24(15)34/h7-8,10,12,15,17,20-22,24,32,34H,9,11,13-14H2,1-6H3/b8-7+,16-12+,19-10+/t15-,17+,20?,21-,22-,24-/m0/s1.
What are the key properties of (4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione?
(4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione has a molecular weight of 545.66 g/mol, XLogP of 5.20, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-4,5-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione is sourced from PubChem (CID 71113073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).