(1R,4aR,5S,8aR)-5-[[(1S,6S)-6-[(E)-4-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-2-en-2-yl]-2-methylcyclohex-2-en-1-yl]methyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
PubChem CID: 163037055
Connections displayed (default: 10).
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,4aR,5S,8aR)-5-[[(1S,6S)-6-[(E)-4-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-2-en-2-yl]-2-methylcyclohex-2-en-1-yl]methyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 10.1 |
| Molecular Formula | C40H62O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OSSZFUOAALMSNL-PMDMPCQFSA-N |
| Fcsp3 | 0.775 |
| Logs | -4.12 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.003 |
| Compound Name | (1R,4aR,5S,8aR)-5-[[(1S,6S)-6-[(E)-4-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-2-en-2-yl]-2-methylcyclohex-2-en-1-yl]methyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.47 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.47 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 590.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.417384600000002 |
| Inchi | InChI=1S/C40H62O3/c1-26-12-9-13-30(27(2)14-17-32-28(3)15-18-34-37(5,25-41)20-10-21-38(32,34)6)31(26)24-33-29(4)16-19-35-39(33,7)22-11-23-40(35,8)36(42)43/h12,14,30-35,41H,3-4,9-11,13,15-25H2,1-2,5-8H3,(H,42,43)/b27-14+/t30-,31-,32+,33+,34+,35-,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)C(=O)O)C)/C(=C/C[C@H]4C(=C)CC[C@@H]5[C@@]4(CCC[C@@]5(C)CO)C)/C |
| Nring | 2.0 |
| 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