(2E,5S,11Z,13R,14S)-18,20-dihydroxy-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(2E,5S,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-(3-methylsulfanylpropoxy)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(2E,5S,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-(3-methylsulfonylpropoxy)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(4S,5R,6Z,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(3-methylsulfonylpropoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

C102H140O27S3 — CID 161094255

About (2E,5S,11Z,13R,14S)-18,20-dihydroxy-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(2E,5S,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-(3-methylsulfanylpropoxy)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(2E,5S,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-(3-methylsulfonylpropoxy)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(4S,5R,6Z,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(3-methylsulfonylpropoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

(2E,5S,11Z,13R,14S)-18,20-dihydroxy-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(2E,5S,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-(3-methylsulfanylpropoxy)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(2E,5S,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-(3-methylsulfonylpropoxy)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(4S,5R,6Z,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(3-methylsulfonylpropoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (PubChem CID 161094255) has the molecular formula C102H140O27S3 and a molecular weight of 1894.42 g/mol. Its IUPAC name is (2E,5S,11Z,13R,14S)-18,20-dihydroxy-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(2E,5S,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-(3-methylsulfanylpropoxy)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(2E,5S,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-(3-methylsulfonylpropoxy)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(4S,5R,6Z,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(3-methylsulfonylpropoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.

Molecular Properties

• Compound Name: (2E,5S,11Z,13R,14S)-18,20-dihydroxy-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(2E,5S,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-(3-methylsulfanylpropoxy)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(2E,5S,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-(3-methylsulfonylpropoxy)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(4S,5R,6Z,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(3-methylsulfonylpropoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
• PubChem CID: 161094255
• Molecular Formula: C102H140O27S3
• Molecular Weight: 1894.42 g/mol
• Exact Mass: 1892.87
• IUPAC Name: (2E,5S,11Z,13R,14S)-18,20-dihydroxy-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(2E,5S,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-(3-methylsulfanylpropoxy)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(2E,5S,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-(3-methylsulfonylpropoxy)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(4S,5R,6Z,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(3-methylsulfonylpropoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
• SMILES: CC1/C=C\[C@@H](C)[C@H](C)OC(=O)c2c(O)cc(O)cc2/C=C/C[C@@H]2OC(C)(C)OC12.CSCCCOc1cc(C)c2c(c1)/C=C/C[C@@H]1OC(C)(C)OC1C(C)/C=C\[C@@H](C)[C@H](C)OC2=O.C[C@@H]1/C=C\C(=O)C(O)[C@@H](O)C/C=C/c2cc(OCCCS(C)(=O)=O)cc(O)c2C(=O)O[C@H]1C.Cc1cc(OCCCS(C)(=O)=O)cc2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(C)C1OC(C)(C)O[C@H]1C/C=C/2
• InChI: InChI=1S/C28H40O7S.C28H40O5S.C23H30O9S.C23H30O6/c1-18-12-13-19(2)26-24(34-28(5,6)35-26)11-8-10-22-17-23(32-14-9-15-36(7,30)31)16-20(3)25(22)27(29)33-21(18)4;1-18-12-13-19(2)26-24(32-28(5,6)33-26)11-8-10-22-17-23(30-14-9-15-34-7)16-20(3)25(22)27(29)31-21(18)4;1-14-8-9-19(25)22(27)18(24)7-4-6-16-12-17(31-10-5-11-33(3,29)30)13-20(26)21(16)23(28)32-15(14)2;1-13-9-10-14(2)21-19(28-23(4,5)29-21)8-6-7-16-11-17(24)12-18(25)20(16)22(26)27-15(13)3/h8,10,12-13,16-19,21,24,26H,9,11,14-15H2,1-7H3;8,10,12-13,16-19,21,24,26H,9,11,14-15H2,1-7H3;4,6,8-9,12-15,18,22,24,26-27H,5,7,10-11H2,1-3H3;6-7,9-15,19,21,24-25H,8H2,1-5H3/b2*10-8+,13-12-;6-4+,9-8-;7-6+,10-9-/t2*18-,19?,21+,24+,26?;14-,15+,18+,22?;13-,14?,15+,19+,21?/m1111/s1
• InChIKey: UHOVGEZRHHJJOW-STFLTCTISA-N
• XLogP: 17.62
• TPSA: 374.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 15
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1894.42
LogP ≤ 5	17.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,5S,11Z,13R,14S)-18,20-dihydroxy-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(2E,5S,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-(3-methylsulfanylpropoxy)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(2E,5S,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-(3-methylsulfonylpropoxy)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(4S,5R,6Z,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(3-methylsulfonylpropoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?

The IUPAC name of (2E,5S,11Z,13R,14S)-18,20-dihydroxy-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(2E,5S,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-(3-methylsulfanylpropoxy)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(2E,5S,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-(3-methylsulfonylpropoxy)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(4S,5R,6Z,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(3-methylsulfonylpropoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (CID 161094255) is (2E,5S,11Z,13R,14S)-18,20-dihydroxy-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(2E,5S,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-(3-methylsulfanylpropoxy)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(2E,5S,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-(3-methylsulfonylpropoxy)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(4S,5R,6Z,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(3-methylsulfonylpropoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.

What is the SMILES notation for (2E,5S,11Z,13R,14S)-18,20-dihydroxy-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(2E,5S,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-(3-methylsulfanylpropoxy)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(2E,5S,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-(3-methylsulfonylpropoxy)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(4S,5R,6Z,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(3-methylsulfonylpropoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?

The canonical SMILES for (2E,5S,11Z,13R,14S)-18,20-dihydroxy-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(2E,5S,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-(3-methylsulfanylpropoxy)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(2E,5S,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-(3-methylsulfonylpropoxy)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(4S,5R,6Z,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(3-methylsulfonylpropoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is CC1/C=C\[C@@H](C)[C@H](C)OC(=O)c2c(O)cc(O)cc2/C=C/C[C@@H]2OC(C)(C)OC12.CSCCCOc1cc(C)c2c(c1)/C=C/C[C@@H]1OC(C)(C)OC1C(C)/C=C\[C@@H](C)[C@H](C)OC2=O.C[C@@H]1/C=C\C(=O)C(O)[C@@H](O)C/C=C/c2cc(OCCCS(C)(=O)=O)cc(O)c2C(=O)O[C@H]1C.Cc1cc(OCCCS(C)(=O)=O)cc2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(C)C1OC(C)(C)O[C@H]1C/C=C/2.

What is the InChIKey of (2E,5S,11Z,13R,14S)-18,20-dihydroxy-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(2E,5S,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-(3-methylsulfanylpropoxy)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(2E,5S,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-(3-methylsulfonylpropoxy)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(4S,5R,6Z,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(3-methylsulfonylpropoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?

The InChIKey is UHOVGEZRHHJJOW-STFLTCTISA-N. The full InChI is InChI=1S/C28H40O7S.C28H40O5S.C23H30O9S.C23H30O6/c1-18-12-13-19(2)26-24(34-28(5,6)35-26)11-8-10-22-17-23(32-14-9-15-36(7,30)31)16-20(3)25(22)27(29)33-21(18)4;1-18-12-13-19(2)26-24(32-28(5,6)33-26)11-8-10-22-17-23(30-14-9-15-34-7)16-20(3)25(22)27(29)31-21(18)4;1-14-8-9-19(25)22(27)18(24)7-4-6-16-12-17(31-10-5-11-33(3,29)30)13-20(26)21(16)23(28)32-15(14)2;1-13-9-10-14(2)21-19(28-23(4,5)29-21)8-6-7-16-11-17(24)12-18(25)20(16)22(26)27-15(13)3/h8,10,12-13,16-19,21,24,26H,9,11,14-15H2,1-7H3;8,10,12-13,16-19,21,24,26H,9,11,14-15H2,1-7H3;4,6,8-9,12-15,18,22,24,26-27H,5,7,10-11H2,1-3H3;6-7,9-15,19,21,24-25H,8H2,1-5H3/b2*10-8+,13-12-;6-4+,9-8-;7-6+,10-9-/t2*18-,19?,21+,24+,26?;14-,15+,18+,22?;13-,14?,15+,19+,21?/m1111/s1.

What are the key properties of (2E,5S,11Z,13R,14S)-18,20-dihydroxy-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(2E,5S,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-(3-methylsulfanylpropoxy)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(2E,5S,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-(3-methylsulfonylpropoxy)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(4S,5R,6Z,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(3-methylsulfonylpropoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?

(2E,5S,11Z,13R,14S)-18,20-dihydroxy-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(2E,5S,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-(3-methylsulfanylpropoxy)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(2E,5S,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-(3-methylsulfonylpropoxy)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(4S,5R,6Z,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(3-methylsulfonylpropoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione has a molecular weight of 1894.42 g/mol, XLogP of 17.62, 15 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S,11Z,13R,14S)-18,20-dihydroxy-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(2E,5S,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-(3-methylsulfanylpropoxy)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(2E,5S,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-(3-methylsulfonylpropoxy)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(4S,5R,6Z,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(3-methylsulfonylpropoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is sourced from PubChem (CID 161094255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).