(3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-[(E)-3-[(2R,4Z)-4-ethylideneoxolan-2-yl]-2-methylprop-2-enoyl]oxy-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 162952357
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-[(E)-3-[(2R,4Z)-4-ethylideneoxolan-2-yl]-2-methylprop-2-enoyl]oxy-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C40H60O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IXVNNLCMQASQBL-CLNAWTPFSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.916 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.846 |
| Compound Name | (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-[(E)-3-[(2R,4Z)-4-ethylideneoxolan-2-yl]-2-methylprop-2-enoyl]oxy-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.434 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.434 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 652.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -8.068860600000002 |
| Inchi | InChI=1S/C40H60O7/c1-10-24-18-25(46-22-24)17-23(2)33(43)47-32-21-40(34(44)45)27(19-35(32,3)4)26-11-12-29-37(7)15-14-30(41)36(5,6)28(37)13-16-38(29,8)39(26,9)20-31(40)42/h10-11,17,25,27-32,41-42H,12-16,18-22H2,1-9H3,(H,44,45)/b23-17+,24-10-/t25-,27-,28-,29+,30-,31+,32-,37-,38+,39+,40+/m0/s1 |
| Smiles | C/C=C\1/C[C@@H](OC1)/C=C(\C)/C(=O)O[C@H]2C[C@@]3([C@@H](C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O)C)C)[C@@H]3CC2(C)C)C)O)C(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients