methyl (1R,4aS,5S,8aR)-5-[(E)-2-[(5S)-5-[(E)-2-[(1S,4aR,5R,8aS)-5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-ethenylcyclohexen-1-yl]ethenyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID: 163016823
Connections displayed (default: 10).
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1R,4aS,5S,8aR)-5-[(E)-2-[(5S)-5-[(E)-2-[(1S,4aR,5R,8aS)-5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-ethenylcyclohexen-1-yl]ethenyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 10.5 |
| Molecular Formula | C42H60O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LRAIWSVHUGUNRT-YLLUZBPDSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -6.486 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.202 |
| Compound Name | methyl (1R,4aS,5S,8aR)-5-[(E)-2-[(5S)-5-[(E)-2-[(1S,4aR,5R,8aS)-5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-ethenylcyclohexen-1-yl]ethenyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 628.449 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 628.449 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 628.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -9.766715600000001 |
| Inchi | InChI=1S/C42H60O4/c1-10-42(27-21-33-30(3)16-20-35-39(33,5)23-13-25-41(35,7)37(44)46-9)26-11-14-31(28-42)17-18-32-29(2)15-19-34-38(32,4)22-12-24-40(34,6)36(43)45-8/h10,14,17-18,21,27,32-35H,1-3,11-13,15-16,19-20,22-26,28H2,4-9H3/b18-17+,27-21+/t32-,33-,34+,35+,38+,39+,40+,41+,42+/m0/s1 |
| Smiles | C[C@]12CCC[C@@]([C@@H]1CCC(=C)[C@@H]2/C=C/C3=CCC[C@](C3)(C=C)/C=C/[C@H]4C(=C)CC[C@@H]5[C@@]4(CCC[C@@]5(C)C(=O)OC)C)(C)C(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erucastrum Gallicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Panax Stipuleanatus (Plant) Rel Props:Source_db:cmaup_ingredients