13,28-Epoxyurs-11-en-3beta-ol
PubChem CID: 44559120
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| Compound Synonyms | CHEMBL462802, DTXSID901305818, 13,28-Epoxyurs-11-en-3beta-ol, 35959-06-9 |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 846.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,4S,5R,8R,10S,13S,14R,17S,18R,19S,20R)-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-ol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Is Pains | False |
| Molecular Formula | C30H48O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IHYMCZXESXXHQU-BIGADOPWSA-N |
| Fcsp3 | 0.9333333333333332 |
| Rotatable Bond Count | 0.0 |
| Compound Name | 13,28-Epoxyurs-11-en-3beta-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.365 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 440.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 440.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.259614400000002 |
| Inchi | InChI=1S/C30H48O2/c1-19-8-14-29-17-16-28(7)27(6)13-9-21-25(3,4)23(31)11-12-26(21,5)22(27)10-15-30(28,32-18-29)24(29)20(19)2/h10,15,19-24,31H,8-9,11-14,16-18H2,1-7H3/t19-,20+,21+,22-,23+,24-,26+,27-,28+,29-,30+/m1/s1 |
| Smiles | C[C@@H]1CC[C@]23CC[C@]4([C@@]5(CC[C@@H]6[C@@]([C@H]5C=C[C@@]4([C@@H]2[C@H]1C)OC3)(CC[C@@H](C6(C)C)O)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Microtropis Fokienensis (Plant) Rel Props:Source_db:cmaup_ingredients