Furostan
PubChem CID: 6857441
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| Compound Synonyms | Furostan, 34783-87-4, CHEBI:24130, DTXSID50425885, Furostan, (5.alpha.)-, 5.alpha.-Cholestane 16(22)-epoxy-, (1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane, (1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane, Furostan, (5alpha)-, DTXCID20376719, 5alpha-Cholestane 16(22)-epoxy-, C19663, Q27109833 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CC21 |
| Np Classifier Class | Furostane steroids |
| Deep Smiles | CCCCCO[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CCC[C@][C@H]6CC%10)))C)CCCC6))))))))))C))))))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCOC3CC21 |
| Classyfire Subclass | Furostanes and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 583.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H46O |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C2CCC2C3CCOC3CC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CTYOUOHIEXEYAW-ACOCQKODSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 1.0 |
| Logs | -7.143 |
| Rotatable Bond Count | 3.0 |
| Logd | 6.242 |
| Synonyms | furostan |
| Esol Class | Poorly soluble |
| Functional Groups | COC |
| Compound Name | Furostan |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.355 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 386.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -7.835316800000001 |
| Inchi | InChI=1S/C27H46O/c1-17(2)9-12-23-18(3)25-24(28-23)16-22-20-11-10-19-8-6-7-14-26(19,4)21(20)13-15-27(22,25)5/h17-25H,6-16H2,1-5H3/t18-,19?,20-,21+,22+,23?,24+,25+,26+,27+/m1/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5[C@@]4(CCCC5)C)C)OC1CCC(C)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Smilax China (Plant) Rel Props:Reference:ISBN:9780387706375 - 2. Outgoing r'ship
FOUND_INto/from Syringa Pinnafolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all