CID 101422962
PubChem CID: 101422962
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| Compound Synonyms | Withaperuvin H, CHEBI:168660, (1R,2S,5S,6R,9R,10R,12S,17S)-6-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6,9,15,21-tetrahydroxy-1,5-dimethyl-16-oxa-13-thiapentacyclo[10.8.1.02,10.05,9.017,21]henicos-18-en-20-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 179.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC(CC2CCC3C2CCC2C3CC3CCCCC4CCC(C)C2C43)C1 |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | OCCS[C@@H]C[C@@H]O7)C=CC=O)[C@]6C)[C@@H][C@@H]C%10)[C@]O)CC[C@][C@]5CC9))C))O)[C@][C@H]CC=CC=O)O6))C))C))))O)C)))))))))))))O |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCCC(CC2CCC3C2CCC2C3CC3SCCOC4CCC(O)C2C43)O1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2S,5S,6R,9R,10R,12S,17S)-6-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6,9,15,21-tetrahydroxy-1,5-dimethyl-16-oxa-13-thiapentacyclo[10.8.1.02,10.05,9.017,21]henicos-18-en-20-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H42O9S |
| Scaffold Graph Node Bond Level | O=C1C=CCC(CC2CCC3C2CCC2C3CC3SCCOC4C=CC(=O)C2C43)O1 |
| Inchi Key | RALUHIBMVXYCHB-BKHUMHIESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | withaperuvin h |
| Esol Class | Soluble |
| Functional Groups | CC(O)OC, CC1=C(C)C(=O)OCC1, CC=CC(C)=O, CO, CSC |
| Compound Name | CID 101422962 |
| Exact Mass | 578.255 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.255 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 578.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H42O9S/c1-15-12-21(39-24(33)16(15)2)27(5,34)29(36)11-10-28(35)18-13-22-30(37)20(38-23(32)14-40-22)7-6-19(31)26(30,4)17(18)8-9-25(28,29)3/h6-7,17-18,20-23,32,34-37H,8-14H2,1-5H3/t17-,18+,20-,21+,22-,23?,25-,26-,27-,28+,29+,30?/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@H]5C6([C@@]4(C(=O)C=C[C@@H]6OC(CS5)O)C)O)C)O)O)O)C |
| 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 Physalis Peruviana (Plant) Rel Props:Reference:ISBN:9788172362461