(1R,2R,4S,5R,8S,10S,13R,14R,18S,21S)-2,10-dihydroxy-4,5,9,9,13,18,20,20-octamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one
PubChem CID: 162848911
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2R,4S,5R,8S,10S,13R,14R,18S,21S)-2,10-dihydroxy-4,5,9,9,13,18,20,20-octamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C31H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UJUXMYJAGJVCNQ-DNZPLLQJSA-N |
| Fcsp3 | 0.9032258064516128 |
| Logs | -4.183 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.725 |
| Compound Name | (1R,2R,4S,5R,8S,10S,13R,14R,18S,21S)-2,10-dihydroxy-4,5,9,9,13,18,20,20-octamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 484.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.820570200000002 |
| Inchi | InChI=1S/C31H48O4/c1-25(2)17-30(8)20-10-9-19-27(5)13-12-21(32)26(3,4)18(27)11-14-28(19,6)29(20,7)15-22(33)31(30)16-23(25)35-24(31)34/h10,18-19,21-23,32-33H,9,11-17H2,1-8H3/t18-,19-,21+,22-,23+,27+,28-,29-,30+,31-/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@]56[C@]4(CC([C@H](C5)OC6=O)(C)C)C)O)C)C)(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients