2-[(2R,5R,6R,8aS)-2-[(1S)-2-[2-[(2R,4aS,5R,6S)-6-(2-carboxypropan-2-yl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-5-yl]acetyl]oxy-1-hydroxyethyl]-5-(carboxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid
PubChem CID: 101226788
Connections displayed (default: 10).
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| Topological Polar Surface Area | 177.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 2-[(2R,5R,6R,8aS)-2-[(1S)-2-[2-[(2R,4aS,5R,6S)-6-(2-carboxypropan-2-yl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-5-yl]acetyl]oxy-1-hydroxyethyl]-5-(carboxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C40H64O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UJSMZYAHJLWZEJ-XNXRJZLISA-N |
| Fcsp3 | 0.85 |
| Logs | -3.924 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.157 |
| Compound Name | 2-[(2R,5R,6R,8aS)-2-[(1S)-2-[2-[(2R,4aS,5R,6S)-6-(2-carboxypropan-2-yl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-5-yl]acetyl]oxy-1-hydroxyethyl]-5-(carboxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 720.445 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 720.445 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 720.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.853834200000001 |
| Inchi | InChI=1S/C40H64O11/c1-12-35(6)17-13-26-37(8,25(34(4,5)32(47)48)14-18-38(26,9)50-35)22-30(44)49-23-28(41)40(11)20-16-27-36(7,21-29(42)43)24(33(2,3)31(45)46)15-19-39(27,10)51-40/h12,24-28,41H,1,13-23H2,2-11H3,(H,42,43)(H,45,46)(H,47,48)/t24-,25+,26-,27?,28-,35-,36+,37+,38?,39-,40+/m0/s1 |
| Smiles | C[C@@]1(CC[C@H]2[C@]([C@H](CCC2(O1)C)C(C)(C)C(=O)O)(C)CC(=O)OC[C@@H]([C@]3(CCC4[C@@](O3)(CC[C@H]([C@@]4(C)CC(=O)O)C(C)(C)C(=O)O)C)C)O)C=C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Excoecaria Agallocha (Plant) Rel Props:Source_db:cmaup_ingredients