(4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-octanoyloxy-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid
PubChem CID: 12097013
Connections displayed (default: 10).
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| Topological Polar Surface Area | 80.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-octanoyloxy-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 10.0 |
| Molecular Formula | C38H60O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JKDKWICYSPHZGM-FEFJXFADSA-N |
| Fcsp3 | 0.868421052631579 |
| Logs | -6.792 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.796 |
| Compound Name | (4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-octanoyloxy-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.444 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.444 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 596.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.240436600000002 |
| Inchi | InChI=1S/C38H60O5/c1-9-10-11-12-13-14-30(40)43-29-16-17-35(6)28(34(29,4)5)15-18-37(8)31(35)27(39)23-25-26-24-33(2,3)19-21-38(26,32(41)42)22-20-36(25,37)7/h23,26,28-29,31H,9-22,24H2,1-8H3,(H,41,42)/t26-,28-,29-,31+,35-,36+,37+,38-/m0/s1 |
| Smiles | CCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Setaceus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Plectranthus Amboinicus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Prunus Yedoensis (Plant) Rel Props:Source_db:cmaup_ingredients