(1S,4S,5R,8R,10S,11R,13R,14R,16R,17S,18R,19S,20R)-10,11,16-trihydroxy-9,9-bis(hydroxymethyl)-4,5,13,19,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one
PubChem CID: 137656259
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4091947 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 981.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,4S,5R,8R,10S,11R,13R,14R,16R,17S,18R,19S,20R)-10,11,16-trihydroxy-9,9-bis(hydroxymethyl)-4,5,13,19,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C30H48O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AVMAEFINMOYBAF-AWNKXASWSA-N |
| Fcsp3 | 0.9666666666666668 |
| Logs | -4.115 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.839 |
| Compound Name | (1S,4S,5R,8R,10S,11R,13R,14R,16R,17S,18R,19S,20R)-10,11,16-trihydroxy-9,9-bis(hydroxymethyl)-4,5,13,19,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.34 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 520.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.210683400000002 |
| Inchi | InChI=1S/C30H48O7/c1-16-6-9-28-11-10-27(5)26(4)8-7-19-25(3,13-18(33)23(35)29(19,14-31)15-32)20(26)12-21(34)30(27,37-24(28)36)22(28)17(16)2/h16-23,31-35H,6-15H2,1-5H3/t16-,17+,18-,19-,20-,21-,22-,23-,25+,26-,27+,28+,30+/m1/s1 |
| Smiles | C[C@@H]1CC[C@]23CC[C@]4([C@@]5(CC[C@@H]6[C@@]([C@H]5C[C@H]([C@@]4([C@@H]2[C@H]1C)OC3=O)O)(C[C@H]([C@H](C6(CO)CO)O)O)C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lyonia Ovalifolia (Plant) Rel Props:Source_db:cmaup_ingredients