(1S,4aS,5R,8aS)-5-[(E)-3-[(1S,2S)-2-[[(1S,4aR,5R,8aR)-5-carboxy-5,8a-dimethyl-3-methylidene-2,4,4a,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-naphthalene-1-carboxylic acid
PubChem CID: 162969035
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| Topological Polar Surface Area | 74.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,4aS,5R,8aS)-5-[(E)-3-[(1S,2S)-2-[[(1S,4aR,5R,8aR)-5-carboxy-5,8a-dimethyl-3-methylidene-2,4,4a,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-naphthalene-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 10.0 |
| Molecular Formula | C40H60O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GFOAWJOSPPOQAR-PYWOOUHDSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.599 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.555 |
| Compound Name | (1S,4aS,5R,8aS)-5-[(E)-3-[(1S,2S)-2-[[(1S,4aR,5R,8aR)-5-carboxy-5,8a-dimethyl-3-methylidene-2,4,4a,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-naphthalene-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 604.449 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 604.449 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 604.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.409579200000003 |
| Inchi | InChI=1S/C40H60O4/c1-25-22-29(37(5)18-10-21-40(8,36(43)44)34(37)23-25)24-31-26(2)12-9-13-30(31)27(3)14-16-32-28(4)15-17-33-38(32,6)19-11-20-39(33,7)35(41)42/h12,14,29-34H,1,4,9-11,13,15-24H2,2-3,5-8H3,(H,41,42)(H,43,44)/b27-14+/t29-,30-,31-,32-,33+,34-,37-,38+,39+,40-/m1/s1 |
| Smiles | CC1=CCC[C@@H]([C@@H]1C[C@H]2CC(=C)C[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)C(=O)O)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