Maytanbicyclinol
PubChem CID: 44559003
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| Compound Synonyms | Maytanbicyclinol, CHEMBL448770 |
|---|---|
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2R,4S,5R,6S,10S,11R,12E,14E,28S)-20-chloro-10,25-dihydroxy-11,19-dimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,24,26,29,32-pentone |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C36H46ClN3O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SACVYYUVECPLJH-JJZKEMGDSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -4.21 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.975 |
| Compound Name | Maytanbicyclinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 747.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 747.277 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 748.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.956985815384618 |
| Inchi | InChI=1S/C36H46ClN3O12/c1-18-10-9-11-26(49-8)36(47)16-24(50-33(45)38-36)19(2)30-35(5,52-30)27-15-28(42)40(22-13-21(12-18)14-23(48-7)29(22)37)17-25(41)34(4,46)32(44)39(6)20(3)31(43)51-27/h9-11,13-14,19-20,24,26-27,30,46-47H,12,15-17H2,1-8H3,(H,38,45)/b11-9+,18-10+/t19-,20+,24+,26-,27+,30+,34?,35-,36+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N4CC(=O)C(C(=O)N([C@H](C(=O)O[C@@H](CC4=O)[C@@]5([C@H]1O5)C)C)C)(C)O)\C)OC)(NC(=O)O2)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Buchananii (Plant) Rel Props:Source_db:cmaup_ingredients