[(1R,4aR,5S,8aR)-5-[(E)-3-[(1S,2S)-2-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-methylcyclohex-3-en-1-yl]but-2-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol
PubChem CID: 162924963
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,4aR,5S,8aR)-5-[(E)-3-[(1S,2S)-2-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-methylcyclohex-3-en-1-yl]but-2-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol |
| Prediction Hob | 0.0 |
| Xlogp | 10.2 |
| Molecular Formula | C40H64O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | REGUUKMZEWTSBO-UOSFGYTESA-N |
| Fcsp3 | 0.8 |
| Logs | -6.316 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.579 |
| Compound Name | [(1R,4aR,5S,8aR)-5-[(E)-3-[(1S,2S)-2-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-methylcyclohex-3-en-1-yl]but-2-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.491 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.491 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 576.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.38109 |
| Inchi | InChI=1S/C40H64O2/c1-27-12-9-13-31(32(27)24-34-30(4)16-19-36-38(6,26-42)21-11-23-40(34,36)8)28(2)14-17-33-29(3)15-18-35-37(5,25-41)20-10-22-39(33,35)7/h12,14,31-36,41-42H,3-4,9-11,13,15-26H2,1-2,5-8H3/b28-14+/t31-,32-,33+,34+,35+,36+,37+,38+,39-,40-/m1/s1 |
| Smiles | CC1=CCC[C@@H]([C@@H]1C[C@H]2C(=C)CC[C@@H]3[C@@]2(CCC[C@@]3(C)CO)C)/C(=C/C[C@H]4C(=C)CC[C@@H]5[C@@]4(CCC[C@@]5(C)CO)C)/C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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