(1S,4S,5R,8R,9R,10R,11R,13S,14R,17S,18R,19S,20R)-10,11-dihydroxy-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-one
PubChem CID: 25181529
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC23CCC4C5CCCCC5CCC4C2CCC12CCCCC23 |
| Np Classifier Class | Ursane and Taraxastane triterpenoids |
| Deep Smiles | OC[C@]C)[C@@H]O)[C@H]O)C[C@][C@H]6CC[C@@][C@@H]6C=C[C@@][C@@]6C)CC[C@@][C@H]6[C@@H]C)[C@@H]CC6))C))))C=O)O7))))))))))C)))))C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OC23CCC4C5CCCCC5CCC4C2CCC12CCCCC23 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 978.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,4S,5R,8R,9R,10R,11R,13S,14R,17S,18R,19S,20R)-10,11-dihydroxy-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O5 |
| Scaffold Graph Node Bond Level | O=C1OC23C=CC4C5CCCCC5CCC4C2CCC12CCCCC23 |
| Inchi Key | PUONAUMPSYDKKY-CPSTZYSZSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | dryobalanolide |
| Esol Class | Poorly soluble |
| Functional Groups | CC=CC, CO, COC(C)=O |
| Compound Name | (1S,4S,5R,8R,9R,10R,11R,13S,14R,17S,18R,19S,20R)-10,11-dihydroxy-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-one |
| Exact Mass | 486.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 486.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H46O5/c1-17-7-11-29-14-13-28(6)27(5)10-8-20-25(3,15-19(32)23(33)26(20,4)16-31)21(27)9-12-30(28,35-24(29)34)22(29)18(17)2/h9,12,17-23,31-33H,7-8,10-11,13-16H2,1-6H3/t17-,18+,19-,20-,21-,22-,23+,25+,26+,27-,28+,29+,30+/m1/s1 |
| Smiles | C[C@@H]1CC[C@]23CC[C@]4([C@@]5(CC[C@@H]6[C@@]([C@H]5C=C[C@@]4([C@@H]2[C@H]1C)OC3=O)(C[C@H]([C@@H]([C@@]6(C)CO)O)O)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Dryobalanops Sumatrensis (Plant) Rel Props:Reference:ISBN:9788185042084