(1R,4R,5R,8R,10S,13R,14R,17R,18S,19S,20R,24R)-10,24-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosan-22-one
PubChem CID: 137641131
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| Compound Synonyms | CHEMBL4073456 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 913.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,4R,5R,8R,10S,13R,14R,17R,18S,19S,20R,24R)-10,24-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosan-22-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Is Pains | False |
| Molecular Formula | C30H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CUKZCORVQWREDQ-ORRYSMFSSA-N |
| Fcsp3 | 0.9666666666666668 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (1R,4R,5R,8R,10S,13R,14R,17R,18S,19S,20R,24R)-10,24-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosan-22-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.355 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 472.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.972902000000001 |
| Inchi | InChI=1S/C30H48O4/c1-17-23-18-8-9-20-26(4)12-11-21(31)25(2,3)19(26)10-13-28(20,6)27(18,5)14-15-30(23)16-22(32)29(17,7)34-24(30)33/h17-23,31-32H,8-16H2,1-7H3/t17-,18+,19-,20+,21-,22+,23+,26-,27+,28+,29+,30+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@@]26C[C@H]([C@@]1(OC6=O)C)O)C)C)(C)C)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Syzygium Nervosum (Plant) Rel Props:Source_db:cmaup_ingredients