(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18S)-16-hydroxy-4,5',7,9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
PubChem CID: 90473944
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| Compound Synonyms | 509-99-9, AKOS032948376, Spirostan-12-one,3-hydroxy-,(3b,5a,25s)-(9ci) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CCCCC3CCC2C2CC3CC4(CCCCC4)CC3C12 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | C[C@H]CC[C@@]OC6))O[C@@][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@H][C@][C@H]6CC%10=O))))C)CC[C@@H]C6)O))))))))))C)))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C3CCCCC3CCC2C2CC3OC4(CCCCO4)CC3C12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 811.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18S)-16-hydroxy-4,5',7,9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H44O4 |
| Scaffold Graph Node Bond Level | O=C1CC2C3CCCCC3CCC2C2CC3OC4(CCCCO4)CC3C12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PSLDGUSFVAQHTC-NKLIXHLWSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9642857142857144 |
| Logs | -4.419 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.586 |
| Synonyms | neohecogenin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CO, CO[C@@](C)(C)OC |
| Compound Name | (1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18S)-16-hydroxy-4,5',7,9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 444.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.753167200000002 |
| Inchi | InChI=1S/C28H44O4/c1-16-8-11-28(31-15-16)17(2)24-26(4,32-28)14-22-20-7-6-18-12-19(29)9-10-25(18,3)21(20)13-23(30)27(22,24)5/h16-22,24,29H,6-15H2,1-5H3/t16-,17-,18-,19-,20+,21-,22-,24-,25-,26-,27+,28+/m0/s1 |
| Smiles | C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@](O2)(C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)C)OC1 |
| Nring | 6.0 |
| 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 Tribulus Cistoides (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Tribulus Terrestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all