(1S,2R,3S,6S,7R,10S,14R,15R,18R,20S)-2,7,14,15,19,19-hexamethyl-10-propan-2-yl-21,23-dioxahexacyclo[18.2.1.02,18.03,15.06,14.07,11]tricos-11-en-22-one
PubChem CID: 21582897
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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 | CC1CC2CC3CCC4C5CCC6CCCC6C5CCC4C3C1C2 |
| Np Classifier Class | Hopane and Moretane triterpenoids |
| Deep Smiles | CC[C@@H]CC[C@]C5=CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@H][C@]6C)[C@@H]O[C@H]C6C)C))OC5=O)))))))))))))))C)))))C)))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OC2CC3CCC4C5CCC6CCCC6C5CCC4C3C1O2 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 918.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2R,3S,6S,7R,10S,14R,15R,18R,20S)-2,7,14,15,19,19-hexamethyl-10-propan-2-yl-21,23-dioxahexacyclo[18.2.1.02,18.03,15.06,14.07,11]tricos-11-en-22-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O3 |
| Scaffold Graph Node Bond Level | O=C1OC2CC3CCC4C5CC=C6CCCC6C5CCC4C3C1O2 |
| Inchi Key | VORXDCSUUZISOZ-FPTKMKEXSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | swertialactone d |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, C[C@H]1OCC(=O)O1 |
| Compound Name | (1S,2R,3S,6S,7R,10S,14R,15R,18R,20S)-2,7,14,15,19,19-hexamethyl-10-propan-2-yl-21,23-dioxahexacyclo[18.2.1.02,18.03,15.06,14.07,11]tricos-11-en-22-one |
| Exact Mass | 454.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 454.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H46O3/c1-17(2)18-11-14-27(5)19(18)12-15-28(6)21(27)9-10-22-29(28,7)16-13-20-26(3,4)25-32-23(24(31)33-25)30(20,22)8/h12,17-18,20-23,25H,9-11,13-16H2,1-8H3/t18-,20-,21+,22-,23+,25-,27-,28+,29+,30-/m0/s1 |
| Smiles | CC(C)[C@@H]1CC[C@]2(C1=CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4([C@H]6C(=O)O[C@@H](C5(C)C)O6)C)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Swertia Petiolata (Plant) Rel Props:Reference:ISBN:9788185042138