methyl (4S,4aS,11bR)-9-[(4R,4aR,6aR,7S,11aS,11bR)-4-methoxycarbonyl-4,7,11b-trimethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-yl]-4,7,11b-trimethyl-1,2,3,4a,5,6-hexahydronaphtho[2,1-f][1]benzofuran-4-carboxylate
PubChem CID: 49780661
Connections displayed (default: 10).
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| Topological Polar Surface Area | 78.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (4S,4aS,11bR)-9-[(4R,4aR,6aR,7S,11aS,11bR)-4-methoxycarbonyl-4,7,11b-trimethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-yl]-4,7,11b-trimethyl-1,2,3,4a,5,6-hexahydronaphtho[2,1-f][1]benzofuran-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 10.7 |
| Molecular Formula | C42H54O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YTSRCEGDVADHHH-VSEWOVCTSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -7.711 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.836 |
| Compound Name | methyl (4S,4aS,11bR)-9-[(4R,4aR,6aR,7S,11aS,11bR)-4-methoxycarbonyl-4,7,11b-trimethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-yl]-4,7,11b-trimethyl-1,2,3,4a,5,6-hexahydronaphtho[2,1-f][1]benzofuran-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 654.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.392 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 654.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.527138933333337 |
| Inchi | InChI=1S/C42H54O6/c1-24-25-11-13-33-38(2,16-9-18-40(33,4)36(43)45-7)29(25)22-31-26(24)21-35(48-31)42(6)27-12-14-34-39(3,17-10-19-41(34,5)37(44)46-8)30(27)23-32-28(42)15-20-47-32/h15,20-22,27,30,33-34H,9-14,16-19,23H2,1-8H3/t27-,30+,33+,34-,38+,39-,40+,41-,42+/m1/s1 |
| Smiles | CC1=C2CC[C@H]3[C@](C2=CC4=C1C=C(O4)[C@]5([C@@H]6CC[C@@H]7[C@@]([C@H]6CC8=C5C=CO8)(CCC[C@@]7(C)C(=O)OC)C)C)(CCC[C@]3(C)C(=O)OC)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Lineata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Baccharis Patagonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hoya Australis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Thalictrum Glaucum (Plant) Rel Props:Source_db:cmaup_ingredients