Sinugrandisterol B
PubChem CID: 16656566
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| Compound Synonyms | Sinugrandisterol B, (1S,3R,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,7-triol |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 766.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3R,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,7-triol |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C28H44O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KDTMNQWFWNQPNO-DAPAWIMNSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.872 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.492 |
| Compound Name | Sinugrandisterol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 428.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.1207734 |
| Inchi | InChI=1S/C28H44O3/c1-16(2)17(3)7-8-18(4)21-9-10-22-26-23(11-12-27(21,22)5)28(6)19(14-24(26)30)13-20(29)15-25(28)31/h7-8,14,16,18,20-26,29-31H,3,9-13,15H2,1-2,4-6H3/b8-7+/t18-,20-,21-,22+,23+,24+,25+,26+,27-,28+/m1/s1 |
| Smiles | C[C@H](/C=C/C(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3([C@H](C[C@@H](C4)O)O)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gynochthodes Umbellata (Plant) Rel Props:Source_db:cmaup_ingredients