(2E,5S,9S,11Z,14S)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione;(4S,6Z,9S,10S)-9,10,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione;(4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

C60H72O18 — CID 160868793

About (2E,5S,9S,11Z,14S)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione;(4S,6Z,9S,10S)-9,10,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione;(4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

(2E,5S,9S,11Z,14S)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione;(4S,6Z,9S,10S)-9,10,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione;(4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (PubChem CID 160868793) has the molecular formula C60H72O18 and a molecular weight of 1081.22 g/mol. Its IUPAC name is (2E,5S,9S,11Z,14S)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione;(4S,6Z,9S,10S)-9,10,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione;(4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.

Molecular Properties

• Compound Name: (2E,5S,9S,11Z,14S)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione;(4S,6Z,9S,10S)-9,10,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione;(4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
• PubChem CID: 160868793
• Molecular Formula: C60H72O18
• Molecular Weight: 1081.22 g/mol
• Exact Mass: 1080.47
• IUPAC Name: (2E,5S,9S,11Z,14S)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione;(4S,6Z,9S,10S)-9,10,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione;(4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
• SMILES: C[C@H]1C/C=C\C(=O)[C@@H](O)[C@@H](O)CCCc2cc(O)cc(O)c2C(=O)O1.Cc1cc(C)c2c(c1)/C=C/C[C@@H]1OC(C)(C)O[C@@H]1C(=O)/C=C\C[C@H](C)OC2=O.Cc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
• InChI: InChI=1S/C23H28O5.C19H22O6.C18H22O7/c1-14-12-15(2)20-17(13-14)9-7-11-19-21(28-23(4,5)27-19)18(24)10-6-8-16(3)26-22(20)25;1-11-9-13-6-4-8-15(21)18(23)14(20)7-3-5-12(2)25-19(24)17(13)16(22)10-11;1-10-4-2-6-13(20)17(23)14(21)7-3-5-11-8-12(19)9-15(22)16(11)18(24)25-10/h6-7,9-10,12-13,16,19,21H,8,11H2,1-5H3;3-4,6-7,9-10,12,15,18,21-23H,5,8H2,1-2H3;2,6,8-10,14,17,19,21-23H,3-5,7H2,1H3/b9-7+,10-6-;6-4+,7-3-;6-2-/t16-,19-,21+;12-,15-,18+;10-,14-,17+/m000/s1
• InChIKey: SLMIHRPKPYSOCS-KIWATVIESA-N
• XLogP: 7.42
• TPSA: 290.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1081.22
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,5S,9S,11Z,14S)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione;(4S,6Z,9S,10S)-9,10,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione;(4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?

The IUPAC name of (2E,5S,9S,11Z,14S)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione;(4S,6Z,9S,10S)-9,10,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione;(4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (CID 160868793) is (2E,5S,9S,11Z,14S)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione;(4S,6Z,9S,10S)-9,10,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione;(4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.

What is the SMILES notation for (2E,5S,9S,11Z,14S)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione;(4S,6Z,9S,10S)-9,10,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione;(4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?

The canonical SMILES for (2E,5S,9S,11Z,14S)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione;(4S,6Z,9S,10S)-9,10,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione;(4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-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)CCCc2cc(O)cc(O)c2C(=O)O1.Cc1cc(C)c2c(c1)/C=C/C[C@@H]1OC(C)(C)O[C@@H]1C(=O)/C=C\C[C@H](C)OC2=O.Cc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O.

What is the InChIKey of (2E,5S,9S,11Z,14S)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione;(4S,6Z,9S,10S)-9,10,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione;(4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?

The InChIKey is SLMIHRPKPYSOCS-KIWATVIESA-N. The full InChI is InChI=1S/C23H28O5.C19H22O6.C18H22O7/c1-14-12-15(2)20-17(13-14)9-7-11-19-21(28-23(4,5)27-19)18(24)10-6-8-16(3)26-22(20)25;1-11-9-13-6-4-8-15(21)18(23)14(20)7-3-5-12(2)25-19(24)17(13)16(22)10-11;1-10-4-2-6-13(20)17(23)14(21)7-3-5-11-8-12(19)9-15(22)16(11)18(24)25-10/h6-7,9-10,12-13,16,19,21H,8,11H2,1-5H3;3-4,6-7,9-10,12,15,18,21-23H,5,8H2,1-2H3;2,6,8-10,14,17,19,21-23H,3-5,7H2,1H3/b9-7+,10-6-;6-4+,7-3-;6-2-/t16-,19-,21+;12-,15-,18+;10-,14-,17+/m000/s1.

What are the key properties of (2E,5S,9S,11Z,14S)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione;(4S,6Z,9S,10S)-9,10,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione;(4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?

(2E,5S,9S,11Z,14S)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione;(4S,6Z,9S,10S)-9,10,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione;(4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione has a molecular weight of 1081.22 g/mol, XLogP of 7.42, 0 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S,9S,11Z,14S)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione;(4S,6Z,9S,10S)-9,10,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione;(4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is sourced from PubChem (CID 160868793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).