(2R,3R,8R,9S,10R,13S,14S,16R,17Z)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,16-diol
PubChem CID: 102093814
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C1CCC1C3CCCCC3CCC21 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | C/C=C[C@H]O)C[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)C[C@@H]O)[C@@H]C6)NC)C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | CC1CCC2C1CCC1C3CCCCC3CCC21 |
| Classyfire Subclass | Androstane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 638.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,3R,8R,9S,10R,13S,14S,16R,17Z)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,16-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C23H37NO2 |
| Scaffold Graph Node Bond Level | C=C1CCC2C1CCC1C3CCCCC3=CCC21 |
| Inchi Key | LWZNDYKDUGVSBN-OWURWKMOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | kurchaline |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, CN(C)C, CO |
| Compound Name | (2R,3R,8R,9S,10R,13S,14S,16R,17Z)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,16-diol |
| Exact Mass | 359.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 359.282 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 359.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H37NO2/c1-6-16-20(25)12-18-15-8-7-14-11-19(24(4)5)21(26)13-23(14,3)17(15)9-10-22(16,18)2/h6-7,15,17-21,25-26H,8-13H2,1-5H3/b16-6+/t15-,17+,18+,19-,20-,21-,22-,23+/m1/s1 |
| Smiles | C/C=C/1\[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(C[C@H]([C@@H](C4)N(C)C)O)C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Holarrhena Pubescens (Plant) Rel Props:Reference:ISBN:9788172361150