4-[(1S,3R,5R,6S,8S,9S,10R,13S,14R,19R,21S,22R,23S,25R)-8,13,22,25-tetrahydroxy-21-methoxy-5,9,23-trimethyl-2,20,24-trioxahexacyclo[19.3.1.03,19.05,17.06,14.09,13]pentacos-17-en-10-yl]-3H-furan-2-one
PubChem CID: 101361785
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 144.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | 4-[(1S,3R,5R,6S,8S,9S,10R,13S,14R,19R,21S,22R,23S,25R)-8,13,22,25-tetrahydroxy-21-methoxy-5,9,23-trimethyl-2,20,24-trioxahexacyclo[19.3.1.03,19.05,17.06,14.09,13]pentacos-17-en-10-yl]-3H-furan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C30H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HXGMFJRXSKVMIO-FVJKJAGZSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -2.732 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.209 |
| Compound Name | 4-[(1S,3R,5R,6S,8S,9S,10R,13S,14R,19R,21S,22R,23S,25R)-8,13,22,25-tetrahydroxy-21-methoxy-5,9,23-trimethyl-2,20,24-trioxahexacyclo[19.3.1.03,19.05,17.06,14.09,13]pentacos-17-en-10-yl]-3H-furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 562.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1460672000000023 |
| Inchi | InChI=1S/C30H42O10/c1-14-24(33)30(36-4)25(34)26(38-14)39-21-12-27(2)16(10-20(21)40-30)5-6-18-19(27)11-22(31)28(3)17(7-8-29(18,28)35)15-9-23(32)37-13-15/h10,13-14,17-22,24-26,31,33-35H,5-9,11-12H2,1-4H3/t14-,17+,18+,19-,20+,21+,22-,24+,25+,26-,27-,28-,29-,30-/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@]2([C@@H]([C@@H](O1)O[C@@H]3C[C@@]4([C@H]5C[C@@H]([C@@]6([C@H](CC[C@@]6([C@@H]5CCC4=C[C@H]3O2)O)C7=COC(=O)C7)C)O)C)O)OC)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Drimia Fugax (Plant) Rel Props:Source_db:cmaup_ingredients