Lanosta-7,9(11)-diene-3,18,20-triol
PubChem CID: 91695604
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | JOPRVELNJNDZKO-PDAYTSEQSA-N, Lanosta-7,9(11)-diene-3,18,20-triol #, 20.Xi.-Lanosta-7,9(11)-diene-3.beta.,18,20-triol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Lanostane, Tirucallane and Euphane triterpenoids |
| Deep Smiles | OC[C@]CC=CC=CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))[C@]6C)CC[C@@H]9[C@@]CCCCC)C)))))O)C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 824.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,5R,10S,13S,14S,17S)-13-(hydroxymethyl)-17-[(2R)-2-hydroxy-6-methylheptan-2-yl]-4,4,10,14-tetramethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O3 |
| Scaffold Graph Node Bond Level | C1=C2C(=CCC3CCCCC23)C2CCCC2C1 |
| Inchi Key | JOPRVELNJNDZKO-PDAYTSEQSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | (20 ξ)-lanosta-7,9(11)-diene-3β,18,20-triol, (20ξ)-lanosta-7,9(11)-diene-3β,18,20-triol |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C(C)=CC, CO |
| Compound Name | Lanosta-7,9(11)-diene-3,18,20-triol |
| Exact Mass | 458.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| Gi Absorption | True |
| 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/C30H50O3/c1-20(2)9-8-15-29(7,33)24-13-17-28(6)22-10-11-23-26(3,4)25(32)14-16-27(23,5)21(22)12-18-30(24,28)19-31/h10,12,20,23-25,31-33H,8-9,11,13-19H2,1-7H3/t23-,24+,25-,27+,28-,29+,30-/m0/s1 |
| Smiles | CC(C)CCC[C@](C)([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)CO)C)O |
| 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 Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965