(3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-[2-(2,2,2-trifluoroethylsulfanyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C28H40F3NO5S2 — CID 89387780

IUPAC(3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-[2-(2,2,2-trifluoroethylsulfanyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC/C(=C\c1csc(SCC(F)(F)F)n1)[C@@H]1CC2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)CCC(=O)O1
InChIInChI=1S/C28H40F3NO5S2/c1-16-8-7-10-27(6)21(37-27)13-20(17(2)12-19-14-38-25(32-19)39-15-28(29,30)31)36-22(33)9-11-26(4,5)24(35)18(3)23(16)34/h12,14,16,18,20-21,23,34H,7-11,13,15H2,1-6H3/b17-12+/t16-,18+,20-,21?,23-,27+/m0/s1
InChIKeyLLMWYPVXILMQOJ-ZGFMKVMUSA-N
MW591.76 g/mol
LogP6.85
Rot. Bonds4

About (3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-[2-(2,2,2-trifluoroethylsulfanyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

(3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-[2-(2,2,2-trifluoroethylsulfanyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 89387780) has the molecular formula C28H40F3NO5S2 and a molecular weight of 591.76 g/mol. Its IUPAC name is (3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-[2-(2,2,2-trifluoroethylsulfanyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name(3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-[2-(2,2,2-trifluoroethylsulfanyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID89387780
Molecular FormulaC28H40F3NO5S2
Molecular Weight591.76 g/mol
Exact Mass591.23
IUPAC Name(3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-[2-(2,2,2-trifluoroethylsulfanyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC/C(=C\c1csc(SCC(F)(F)F)n1)[C@@H]1CC2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)CCC(=O)O1
InChIInChI=1S/C28H40F3NO5S2/c1-16-8-7-10-27(6)21(37-27)13-20(17(2)12-19-14-38-25(32-19)39-15-28(29,30)31)36-22(33)9-11-26(4,5)24(35)18(3)23(16)34/h12,14,16,18,20-21,23,34H,7-11,13,15H2,1-6H3/b17-12+/t16-,18+,20-,21?,23-,27+/m0/s1
InChIKeyLLMWYPVXILMQOJ-ZGFMKVMUSA-N
XLogP6.85
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.76
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-[2-(2,2,2-trifluoroethylsulfanyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-[2-(2,2,2-trifluoroethylsulfanyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of (3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-[2-(2,2,2-trifluoroethylsulfanyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 89387780) is (3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-[2-(2,2,2-trifluoroethylsulfanyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for (3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-[2-(2,2,2-trifluoroethylsulfanyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for (3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-[2-(2,2,2-trifluoroethylsulfanyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is C/C(=C\c1csc(SCC(F)(F)F)n1)[C@@H]1CC2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)CCC(=O)O1.
What is the InChIKey of (3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-[2-(2,2,2-trifluoroethylsulfanyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is LLMWYPVXILMQOJ-ZGFMKVMUSA-N. The full InChI is InChI=1S/C28H40F3NO5S2/c1-16-8-7-10-27(6)21(37-27)13-20(17(2)12-19-14-38-25(32-19)39-15-28(29,30)31)36-22(33)9-11-26(4,5)24(35)18(3)23(16)34/h12,14,16,18,20-21,23,34H,7-11,13,15H2,1-6H3/b17-12+/t16-,18+,20-,21?,23-,27+/m0/s1.
What are the key properties of (3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-[2-(2,2,2-trifluoroethylsulfanyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
(3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-[2-(2,2,2-trifluoroethylsulfanyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 591.76 g/mol, XLogP of 6.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-[2-(2,2,2-trifluoroethylsulfanyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 89387780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).