(4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4-methyl-16-(2,2,2-trifluoroethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

C20H22F3NO6 — CID 126636627

IUPAC(4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4-methyl-16-(2,2,2-trifluoroethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
SMILESC[C@H]1C/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(NCC(F)(F)F)cc(O)c2C(=O)O1
InChIInChI=1S/C20H22F3NO6/c1-11-4-2-6-14(25)18(28)15(26)7-3-5-12-8-13(24-10-20(21,22)23)9-16(27)17(12)19(29)30-11/h2-3,5-6,8-9,11,15,18,24,26-28H,4,7,10H2,1H3/b5-3+,6-2-/t11-,15-,18+/m0/s1
InChIKeyAUNSBDRTUZNSNS-MLTOHSCHSA-N
MW429.39 g/mol
LogP2.57
Rot. Bonds2

About (4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4-methyl-16-(2,2,2-trifluoroethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

(4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4-methyl-16-(2,2,2-trifluoroethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (PubChem CID 126636627) has the molecular formula C20H22F3NO6 and a molecular weight of 429.39 g/mol. Its IUPAC name is (4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4-methyl-16-(2,2,2-trifluoroethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.

Molecular Properties

Compound Name(4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4-methyl-16-(2,2,2-trifluoroethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
PubChem CID126636627
Molecular FormulaC20H22F3NO6
Molecular Weight429.39 g/mol
Exact Mass429.14
IUPAC Name(4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4-methyl-16-(2,2,2-trifluoroethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
SMILESC[C@H]1C/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(NCC(F)(F)F)cc(O)c2C(=O)O1
InChIInChI=1S/C20H22F3NO6/c1-11-4-2-6-14(25)18(28)15(26)7-3-5-12-8-13(24-10-20(21,22)23)9-16(27)17(12)19(29)30-11/h2-3,5-6,8-9,11,15,18,24,26-28H,4,7,10H2,1H3/b5-3+,6-2-/t11-,15-,18+/m0/s1
InChIKeyAUNSBDRTUZNSNS-MLTOHSCHSA-N
XLogP2.57
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4-methyl-16-(2,2,2-trifluoroethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4-methyl-16-(2,2,2-trifluoroethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The IUPAC name of (4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4-methyl-16-(2,2,2-trifluoroethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (CID 126636627) is (4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4-methyl-16-(2,2,2-trifluoroethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.
What is the SMILES notation for (4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4-methyl-16-(2,2,2-trifluoroethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The canonical SMILES for (4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4-methyl-16-(2,2,2-trifluoroethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is C[C@H]1C/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(NCC(F)(F)F)cc(O)c2C(=O)O1.
What is the InChIKey of (4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4-methyl-16-(2,2,2-trifluoroethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The InChIKey is AUNSBDRTUZNSNS-MLTOHSCHSA-N. The full InChI is InChI=1S/C20H22F3NO6/c1-11-4-2-6-14(25)18(28)15(26)7-3-5-12-8-13(24-10-20(21,22)23)9-16(27)17(12)19(29)30-11/h2-3,5-6,8-9,11,15,18,24,26-28H,4,7,10H2,1H3/b5-3+,6-2-/t11-,15-,18+/m0/s1.
What are the key properties of (4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4-methyl-16-(2,2,2-trifluoroethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
(4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4-methyl-16-(2,2,2-trifluoroethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione has a molecular weight of 429.39 g/mol, XLogP of 2.57, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4-methyl-16-(2,2,2-trifluoroethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is sourced from PubChem (CID 126636627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).