(5Z)-5-[(2E,4E,6E,8E,10E,12E)-13-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenylidene]-3-[2-[(1S)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]ethyl]furan-2-one
PubChem CID: 21773681
Connections displayed (default: 10).
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| Topological Polar Surface Area | 59.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5Z)-5-[(2E,4E,6E,8E,10E,12E)-13-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenylidene]-3-[2-[(1S)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]ethyl]furan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 10.4 |
| Molecular Formula | C40H52O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZKTIVYXHMCZVOI-FUZVIZNDSA-N |
| Fcsp3 | 0.475 |
| Logs | -5.14 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.515 |
| Compound Name | (5Z)-5-[(2E,4E,6E,8E,10E,12E)-13-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenylidene]-3-[2-[(1S)-2,6,6-trimethylcyclohexa-2,4-dien-1-yl]ethyl]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 596.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 7.0 |
| Esol | -9.419882400000002 |
| Inchi | InChI=1S/C40H52O4/c1-28(16-12-17-29(2)21-23-40-38(7,8)26-33(41)27-39(40,9)44-40)14-10-11-15-30(3)24-34-25-32(36(42)43-34)19-20-35-31(4)18-13-22-37(35,5)6/h10-18,21-25,33,35,41H,19-20,26-27H2,1-9H3/b11-10+,16-12+,23-21+,28-14+,29-17+,30-15+,34-24-/t33-,35-,39+,40-/m0/s1 |
| Smiles | CC1=CC=CC([C@H]1CCC2=C/C(=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]34[C@](O3)(C[C@H](CC4(C)C)O)C)/C)/OC2=O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 7.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients