Celastranhydride
PubChem CID: 14707061
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 118075-30-2, Celastranhydride, methyl (1S,11R,14S,15R,17R,20S)-1,11,14,17,20-pentamethyl-6,8-dioxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2,4,9-triene-17-carboxylate, 2,4-Dioxo-23,24-dinor-3-oxa-D:A-friedoolean-1(10),5,7-trien-29-oic acid methyl ester, methyl (1S,11R,14S,15R,17R,20S)-1,11,14,17,20-pentamethyl-6,8-dioxo-7-oxapentacyclo(12.8.0.02,11.05,10.015,20)docosa-2,4,9-triene-17-carboxylate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C)C2CCC3C(CCC4C5CCCCC5CCC43)C2C1 |
| Deep Smiles | COC=O)[C@]C)CC[C@][C@@H]C6)[C@]C)CC[C@@]C=CC=CC6=CC=O)OC6=O)))))))))[C@]6CC%10))C)))C))))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | OC1CC2C(CCC3C4CCC5CCCCC5C4CCC23)C(O)O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1S,11R,14S,15R,17R,20S)-1,11,14,17,20-pentamethyl-6,8-dioxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-2,4,9-triene-17-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 6.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H36O5 |
| Scaffold Graph Node Bond Level | O=C1C=C2C(=CC=C3C2CCC2C3CCC3CCCCC32)C(=O)O1 |
| Inchi Key | AFYNUVCDKLFCAU-PTDFUWQFSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | celastranhydride |
| Esol Class | Poorly soluble |
| Functional Groups | CC1=CC=C2C(=O)OC(=O)C=C2C1, COC(C)=O |
| Compound Name | Celastranhydride |
| Exact Mass | 452.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 452.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H36O5/c1-24-9-10-25(2,23(31)32-6)16-20(24)28(5)14-12-26(3)18-15-21(29)33-22(30)17(18)7-8-19(26)27(28,4)13-11-24/h7-8,15,20H,9-14,16H2,1-6H3/t20-,24-,25-,26+,27-,28+/m1/s1 |
| Smiles | C[C@]12CC[C@@](C[C@H]1[C@@]3(CC[C@@]4(C(=CC=C5C4=CC(=O)OC5=O)[C@]3(CC2)C)C)C)(C)C(=O)OC |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Kokoona Zeylanica (Plant) Rel Props:Reference:ISBN:9788172362461 - 2. Outgoing r'ship
FOUND_INto/from Reissantia Indica (Plant) Rel Props:Reference:ISBN:9788172363093