(1R,9S,11S,12R,16R)-5,5,15,15,19-pentamethyl-23-propan-2-yl-14,24-dioxaheptacyclo[11.8.2.19,12.01,11.04,9.011,18.012,16]tetracosa-13(23),19-dien-22-one
PubChem CID: 101629488
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3CC4CCCC15CCC1CCCCC16CC23C45C6 |
| Np Classifier Class | Icetexane diterpenoids |
| Deep Smiles | CC=CC[C@@][C@]C6C[C@H][C@]5O[C@]C8)CCCCC6CC%15)))C)C)))))))C=CC9=O))CC)C)))OC5C)C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2OCC3CC4CCCC15CCC1CCCCC16CC45C32O6 |
| Classyfire Subclass | Sesterterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,9S,11S,12R,16R)-5,5,15,15,19-pentamethyl-23-propan-2-yl-14,24-dioxaheptacyclo[11.8.2.19,12.01,11.04,9.011,18.012,16]tetracosa-13(23),19-dien-22-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H42O3 |
| Scaffold Graph Node Bond Level | O=C1C=C2OCC3CC4C=CCC15CCC1CCCCC16CC45C23O6 |
| Inchi Key | DVCBBGWACDEUAQ-IXQQZYDCSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | perovskone |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, COC, COC(C)=C(C)C(C)=O |
| Compound Name | (1R,9S,11S,12R,16R)-5,5,15,15,19-pentamethyl-23-propan-2-yl-14,24-dioxaheptacyclo[11.8.2.19,12.01,11.04,9.011,18.012,16]tetracosa-13(23),19-dien-22-one |
| Exact Mass | 450.313 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.313 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 450.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H42O3/c1-17(2)22-23(31)27-13-9-18(3)19-15-21-26(6,7)32-24(22)30(21)29(19,27)16-28(33-30)12-8-11-25(4,5)20(28)10-14-27/h9,17,19-21H,8,10-16H2,1-7H3/t19?,20?,21-,27-,28+,29+,30+/m1/s1 |
| Smiles | CC1=CC[C@]23CCC4[C@]5(CCCC4(C)C)C[C@]26C1C[C@H]7[C@]6(O5)C(=C(C3=O)C(C)C)OC7(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Perovskia Abrotanoides (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042145