bis((4S,5R,6Z,9S,10S,12E)-16-ethoxy-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione);(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;bis((4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione)

C122H142F6O38 — CID 159092470

About bis((4S,5R,6Z,9S,10S,12E)-16-ethoxy-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione);(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;bis((4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione)

bis((4S,5R,6Z,9S,10S,12E)-16-ethoxy-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione);(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;bis((4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione) (PubChem CID 159092470) has the molecular formula C122H142F6O38 and a molecular weight of 2330.43 g/mol. Its IUPAC name is bis((4S,5R,6Z,9S,10S,12E)-16-ethoxy-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione);(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;bis((4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione).

Molecular Properties

• Compound Name: bis((4S,5R,6Z,9S,10S,12E)-16-ethoxy-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione);(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;bis((4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione)
• PubChem CID: 159092470
• Molecular Formula: C122H142F6O38
• Molecular Weight: 2330.43 g/mol
• Exact Mass: 2328.91
• IUPAC Name: bis((4S,5R,6Z,9S,10S,12E)-16-ethoxy-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione);(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;bis((4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione)
• SMILES: CCOc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O.CCOc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O.Cc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C(F)(F)F)[C@H](C)OC2=O.Cc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O.Cc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O.Cc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H](C(F)(F)F)[C@H](C)OC2=O
• InChI: InChI=1S/2C21H26O7.2C20H21F3O6.2C20H24O6/c2*1-4-27-15-10-14-6-5-7-16(22)20(25)17(23)9-8-12(2)13(3)28-21(26)19(14)18(24)11-15;2*1-10-8-12-4-3-5-14(24)18(27)15(25)7-6-13(20(21,22)23)11(2)29-19(28)17(12)16(26)9-10;2*1-11-9-14-5-4-6-15(21)19(24)16(22)8-7-12(2)13(3)26-20(25)18(14)17(23)10-11/h2*5-6,8-13,16,20,22,24-25H,4,7H2,1-3H3;2*3-4,6-9,11,13-14,18,24,26-27H,5H2,1-2H3;2*4-5,7-10,12-13,15,19,21,23-24H,6H2,1-3H3/b2*6-5+,9-8-;2*4-3+,7-6-;2*5-4+,8-7-/t2*12-,13+,16+,20+;11-,13+,14-,18-;11-,13-,14-,18-;2*12-,13+,15+,19+/m110011/s1
• InChIKey: KCFWHWZLFFCPHN-ZASOJKMJSA-N
• XLogP: 14.14
• TPSA: 642.82 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 38
• Rotatable Bonds: 4
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2330.43
LogP ≤ 5	14.14
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((4S,5R,6Z,9S,10S,12E)-16-ethoxy-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione);(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;bis((4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione)?

The IUPAC name of bis((4S,5R,6Z,9S,10S,12E)-16-ethoxy-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione);(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;bis((4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione) (CID 159092470) is bis((4S,5R,6Z,9S,10S,12E)-16-ethoxy-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione);(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;bis((4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione).

What is the SMILES notation for bis((4S,5R,6Z,9S,10S,12E)-16-ethoxy-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione);(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;bis((4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione)?

The canonical SMILES for bis((4S,5R,6Z,9S,10S,12E)-16-ethoxy-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione);(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;bis((4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione) is CCOc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O.CCOc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O.Cc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C(F)(F)F)[C@H](C)OC2=O.Cc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O.Cc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O.Cc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H](C(F)(F)F)[C@H](C)OC2=O.

What is the InChIKey of bis((4S,5R,6Z,9S,10S,12E)-16-ethoxy-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione);(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;bis((4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione)?

The InChIKey is KCFWHWZLFFCPHN-ZASOJKMJSA-N. The full InChI is InChI=1S/2C21H26O7.2C20H21F3O6.2C20H24O6/c2*1-4-27-15-10-14-6-5-7-16(22)20(25)17(23)9-8-12(2)13(3)28-21(26)19(14)18(24)11-15;2*1-10-8-12-4-3-5-14(24)18(27)15(25)7-6-13(20(21,22)23)11(2)29-19(28)17(12)16(26)9-10;2*1-11-9-14-5-4-6-15(21)19(24)16(22)8-7-12(2)13(3)26-20(25)18(14)17(23)10-11/h2*5-6,8-13,16,20,22,24-25H,4,7H2,1-3H3;2*3-4,6-9,11,13-14,18,24,26-27H,5H2,1-2H3;2*4-5,7-10,12-13,15,19,21,23-24H,6H2,1-3H3/b2*6-5+,9-8-;2*4-3+,7-6-;2*5-4+,8-7-/t2*12-,13+,16+,20+;11-,13+,14-,18-;11-,13-,14-,18-;2*12-,13+,15+,19+/m110011/s1.

What are the key properties of bis((4S,5R,6Z,9S,10S,12E)-16-ethoxy-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione);(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;bis((4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione)?

bis((4S,5R,6Z,9S,10S,12E)-16-ethoxy-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione);(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;bis((4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione) has a molecular weight of 2330.43 g/mol, XLogP of 14.14, 4 rotatable bonds, 18 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for bis((4S,5R,6Z,9S,10S,12E)-16-ethoxy-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione);(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;bis((4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione) is sourced from PubChem (CID 159092470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).