(1R,4S,8R,10S,11R,12S)-10-hydroxy-7,13,13-trimethyl-4-propan-2-yl-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadeca-2(9),6-diene-3,5,17-trione
PubChem CID: 11003529
Connections displayed (default: 10).
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| Topological Polar Surface Area | 80.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 906.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,4S,8R,10S,11R,12S)-10-hydroxy-7,13,13-trimethyl-4-propan-2-yl-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadeca-2(9),6-diene-3,5,17-trione |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C23H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IEPYKUBVROCHOQ-JFCJYDAOSA-N |
| Fcsp3 | 0.6956521739130435 |
| Logs | -3.505 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.623 |
| Compound Name | (1R,4S,8R,10S,11R,12S)-10-hydroxy-7,13,13-trimethyl-4-propan-2-yl-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadeca-2(9),6-diene-3,5,17-trione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 384.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6319264 |
| Inchi | InChI=1S/C23H28O5/c1-10(2)23-12(24)9-11(3)14(23)13-15(19(23)26)22-8-6-7-21(4,5)18(22)17(16(13)25)28-20(22)27/h9-10,14,16-18,25H,6-8H2,1-5H3/t14-,16+,17+,18+,22+,23-/m1/s1 |
| Smiles | CC1=CC(=O)[C@@]2([C@H]1C3=C(C2=O)[C@@]45CCCC([C@@H]4[C@H]([C@H]3O)OC5=O)(C)C)C(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients