(2E,5S,9S,11Z,14S)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-2,11,19-triene-10,16-dione;toluene;(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

C56H70O11 — CID 157086979

IUPAC(2E,5S,9S,11Z,14S)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-2,11,19-triene-10,16-dione;toluene;(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
SMILESCC1=CC(C)C2C(=O)O[C@@H](C)C/C=C\C(=O)[C@H]3OC(C)(C)O[C@H]3C/C=C/C2C1.Cc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C23H32O5.C19H22O6.2C7H8/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;2*1-7-5-3-2-4-6-7/h6-7,9-10,12,15-17,19-21H,8,11,13H2,1-5H3;3-4,6-7,9-10,12,15,18,21-23H,5,8H2,1-2H3;2*2-6H,1H3/b9-7+,10-6-;6-4+,7-3-;;/t15?,16-,17?,19-,20?,21+;12-,15-,18+;;/m00../s1
InChIKeyAEEXTERHCRSWHT-XLOVNZIASA-N
MW919.16 g/mol
LogP10.02
Rot. Bonds

About (2E,5S,9S,11Z,14S)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-2,11,19-triene-10,16-dione;toluene;(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-2,11,19-triene-10,16-dione;toluene;(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 157086979) has the molecular formula C56H70O11 and a molecular weight of 919.16 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-2,11,19-triene-10,16-dione;toluene;(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-2,11,19-triene-10,16-dione;toluene;(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 CID157086979
Molecular FormulaC56H70O11
Molecular Weight919.16 g/mol
Exact Mass918.49
IUPAC Name(2E,5S,9S,11Z,14S)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-2,11,19-triene-10,16-dione;toluene;(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
SMILESCC1=CC(C)C2C(=O)O[C@@H](C)C/C=C\C(=O)[C@H]3OC(C)(C)O[C@H]3C/C=C/C2C1.Cc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C23H32O5.C19H22O6.2C7H8/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;2*1-7-5-3-2-4-6-7/h6-7,9-10,12,15-17,19-21H,8,11,13H2,1-5H3;3-4,6-7,9-10,12,15,18,21-23H,5,8H2,1-2H3;2*2-6H,1H3/b9-7+,10-6-;6-4+,7-3-;;/t15?,16-,17?,19-,20?,21+;12-,15-,18+;;/m00../s1
InChIKeyAEEXTERHCRSWHT-XLOVNZIASA-N
XLogP10.02
TPSA165.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.16
LogP ≤ 510.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2E,5S,9S,11Z,14S)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-2,11,19-triene-10,16-dione;toluene;(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 with MolForge

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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-2,11,19-triene-10,16-dione;toluene;(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-2,11,19-triene-10,16-dione;toluene;(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 157086979) is (2E,5S,9S,11Z,14S)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-2,11,19-triene-10,16-dione;toluene;(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-2,11,19-triene-10,16-dione;toluene;(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-2,11,19-triene-10,16-dione;toluene;(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 CC1=CC(C)C2C(=O)O[C@@H](C)C/C=C\C(=O)[C@H]3OC(C)(C)O[C@H]3C/C=C/C2C1.Cc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O.Cc1ccccc1.Cc1ccccc1.
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-2,11,19-triene-10,16-dione;toluene;(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 AEEXTERHCRSWHT-XLOVNZIASA-N. The full InChI is InChI=1S/C23H32O5.C19H22O6.2C7H8/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;2*1-7-5-3-2-4-6-7/h6-7,9-10,12,15-17,19-21H,8,11,13H2,1-5H3;3-4,6-7,9-10,12,15,18,21-23H,5,8H2,1-2H3;2*2-6H,1H3/b9-7+,10-6-;6-4+,7-3-;;/t15?,16-,17?,19-,20?,21+;12-,15-,18+;;/m00../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-2,11,19-triene-10,16-dione;toluene;(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-2,11,19-triene-10,16-dione;toluene;(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 919.16 g/mol, XLogP of 10.02, 0 rotatable bonds, 3 hydrogen bond donors, and 11 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-2,11,19-triene-10,16-dione;toluene;(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 157086979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).