(6R)-6-[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one
PubChem CID: 10622467
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (6R)-6-[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 7.9 |
| Molecular Formula | C29H48O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZRKCGAGDWUJBNN-HHJXGZOXSA-N |
| Fcsp3 | 0.9655172413793104 |
| Logs | -5.013 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.541 |
| Compound Name | (6R)-6-[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 428.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.163846200000002 |
| Inchi | InChI=1S/C29H48O2/c1-18(2)23(30)9-7-19(3)21-11-13-27(6)25-10-8-22-20(4)24(31)12-14-28(22)17-29(25,28)16-15-26(21,27)5/h18-22,24-25,31H,7-17H2,1-6H3/t19-,20+,21-,22+,24+,25+,26-,27+,28-,29+/m1/s1 |
| Smiles | C[C@H]1[C@@H]2CC[C@H]3[C@@]4(CC[C@@H]([C@]4(CC[C@@]35[C@@]2(C5)CC[C@@H]1O)C)[C@H](C)CCC(=O)C(C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients