11alpha-O-benzoyl-12beta-O-acetyltenacigenin B
PubChem CID: 44561449
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| Compound Synonyms | 11ALPHA-O-BENZOYL-12BETA-O-ACETYLTENACIGENIN B, CHEMBL520090, O-benzoyl-O-acetyltenacigenin B, HY-N13157, 11, A-O-Benzoyl-12, A-O-acetyltenacigenin B |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2CCCC23CC32CCC3CCCCC3C12)C1CCCCC1 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | O[C@H]CC[C@][C@H]C6)CC[C@][C@@H]6[C@H]OC=O)cccccc6))))))))[C@@H]OC=O)C)))[C@][C@]6O7)CC[C@H]5C=O)C))))))C)))))))))C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC(OC1CC2CCCC23OC32CCC3CCCCC3C12)C1CCCCC1 |
| Classyfire Subclass | Steroid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 988.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-14-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] benzoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H38O7 |
| Scaffold Graph Node Bond Level | O=C(OC1CC2CCCC23OC32CCC3CCCCC3C12)c1ccccc1 |
| Inchi Key | LOAURWLTTGBJLR-RDDFAFGGSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 11alpha-o-benzoyl-12beta- o-acetyltenacigenin b |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, CO, C[C@@]1(C)O[C@]1(C)C, cC(=O)OC |
| Compound Name | 11alpha-O-benzoyl-12beta-O-acetyltenacigenin B |
| Exact Mass | 510.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 510.6 |
| Gi Absorption | True |
| 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/C30H38O7/c1-17(31)22-12-15-30-28(22,4)25(35-18(2)32)23(36-26(34)19-8-6-5-7-9-19)24-27(3)13-11-21(33)16-20(27)10-14-29(24,30)37-30/h5-9,20-25,33H,10-16H2,1-4H3/t20-,21-,22-,23-,24+,25+,27-,28-,29-,30+/m0/s1 |
| Smiles | CC(=O)[C@@H]1CC[C@@]23[C@@]1([C@@H]([C@H]([C@H]4[C@@]2(O3)CC[C@@H]5[C@@]4(CC[C@@H](C5)O)C)OC(=O)C6=CC=CC=C6)OC(=O)C)C |
| 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 Marsdenia Tenacissima (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18512984