(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
PubChem CID: 86733022
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| Compound Synonyms | UBTHUIHBZHFVRW-FCQIFGPTSA-M |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@H][C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C.[O-]C=O)C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 |
| Classyfire Subclass | Carboxylic acids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 719.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol, acetate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H47O5- |
| Scaffold Graph Node Bond Level | C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 |
| Inchi Key | UBTHUIHBZHFVRW-FCQIFGPTSA-M |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | tigogenin acetate |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)[O-], CO, CO[C@@](C)(C)OC |
| Compound Name | (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol, acetate |
| Exact Mass | 475.342 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 475.342 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 475.7 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H44O3.C2H4O2/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4, 1-2(3)4/h16-24,28H,5-15H2,1-4H3, 1H3,(H,3,4)/p-1/t16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27-, /m1./s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1.CC(=O)[O-] |
| 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 Agave Sisalana (Plant) Rel Props:Reference:ISBN:9788185042053