(1S,2R,4S,5R,8R,10S,13R,14R,18S,20S,21R)-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacos-16-ene-2,10,21-triol
PubChem CID: 162922950
Connections displayed (default: 10).
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| Topological Polar Surface Area | 69.9 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 911.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2R,4S,5R,8R,10S,13R,14R,18S,20S,21R)-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacos-16-ene-2,10,21-triol |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C30H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RHESJLAFCRCDGX-MQKYFQJDSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -5.094 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.099 |
| Compound Name | (1S,2R,4S,5R,8R,10S,13R,14R,18S,20S,21R)-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacos-16-ene-2,10,21-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.1035020000000015 |
| Inchi | InChI=1S/C30H48O4/c1-25(2)20-9-12-28(5)21(27(20,4)11-10-22(25)31)8-7-18-19-15-26(3)13-14-30(19,17-34-24(26)33)23(32)16-29(18,28)6/h7,19-24,31-33H,8-17H2,1-6H3/t19-,20-,21+,22-,23+,24+,26-,27-,28+,29+,30+/m0/s1 |
| Smiles | C[C@@]12CC[C@@]3(CO[C@H]1O)[C@@H](C2)C4=CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cassytha Glabella (Plant) Rel Props:Source_db:cmaup_ingredients