(1R,3R,6R,8S,12S,15R,16R)-15-(7-hydroxy-6-methylhept-1-en-2-yl)-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-ene-6,12-diol
PubChem CID: 101626006
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| Compound Synonyms | CHEBI:183034, (1R,3R,6R,8S,12S,15R,16R)-15-(7-hydroxy-6-methylhept-1-en-2-yl)-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-ene-6,12-diol |
|---|---|
| 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 | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Np Classifier Class | Cholestane steroids |
| Deep Smiles | OCCCCCC=C)[C@H]CC[C@@][C@]5C)CC[C@]C6=CC[C@@H][C@]6C7)CC[C@H]C6)O)))))))))))))O)))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Classyfire Subclass | Hydroxysteroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 757.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,3R,6R,8S,12S,15R,16R)-15-(7-hydroxy-6-methylhept-1-en-2-yl)-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-ene-6,12-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H42O3 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCC3CCC23CC32CCCCC2C1 |
| Inchi Key | LHQZNTIWWWUEJH-CYXACVBLSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | setariol, setariol (4,14, 24-destrimethyl-7(8), 20(21)-diencycloeuphordane-3α, 14α, 26-triol) |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC=C(C)C, CO |
| Compound Name | (1R,3R,6R,8S,12S,15R,16R)-15-(7-hydroxy-6-methylhept-1-en-2-yl)-16-methylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-ene-6,12-diol |
| Exact Mass | 414.313 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.313 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 414.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H42O3/c1-18(16-28)5-4-6-19(2)22-10-12-27(30)23-8-7-20-15-21(29)9-11-25(20)17-26(23,25)14-13-24(22,27)3/h8,18,20-22,28-30H,2,4-7,9-17H2,1,3H3/t18?,20-,21+,22+,24+,25+,26-,27+/m0/s1 |
| Smiles | CC(CCCC(=C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34C2=CC[C@@H]5[C@]3(C4)CC[C@H](C5)O)C)O)CO |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Setaria Italica (Plant) Rel Props:Reference:ISBN:9788172362140