[(2S,4aS,6aS,7R,10S,10aR,10bS)-2-(furan-3-yl)-4a,10-dihydroxy-10b-methyl-4-oxo-1,2,5,6,6a,7,8,9,10,10a-decahydrobenzo[f]isochromen-7-yl] (E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
PubChem CID: 137645844
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| Compound Synonyms | CHEMBL4084104 |
|---|---|
| Topological Polar Surface Area | 215.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(2S,4aS,6aS,7R,10S,10aR,10bS)-2-(furan-3-yl)-4a,10-dihydroxy-10b-methyl-4-oxo-1,2,5,6,6a,7,8,9,10,10a-decahydrobenzo[f]isochromen-7-yl] (E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C34H42O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PEESDVVZRLRUQC-ARKJJYGASA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -4.195 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.129 |
| Compound Name | [(2S,4aS,6aS,7R,10S,10aR,10bS)-2-(furan-3-yl)-4a,10-dihydroxy-10b-methyl-4-oxo-1,2,5,6,6a,7,8,9,10,10a-decahydrobenzo[f]isochromen-7-yl] (E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 674.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 674.257 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 674.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.493298533333337 |
| Inchi | InChI=1S/C34H42O14/c1-33-14-24(18-10-12-44-16-18)48-32(41)34(33,42)11-9-19-21(7-5-20(36)27(19)33)45-26(37)8-4-17-3-6-22(23(13-17)43-2)46-31-30(40)29(39)28(38)25(15-35)47-31/h3-4,6,8,10,12-13,16,19-21,24-25,27-31,35-36,38-40,42H,5,7,9,11,14-15H2,1-2H3/b8-4+/t19-,20+,21-,24+,25-,27+,28-,29+,30-,31-,33+,34-/m1/s1 |
| Smiles | C[C@@]12C[C@H](OC(=O)[C@@]1(CC[C@H]3[C@H]2[C@H](CC[C@H]3OC(=O)/C=C/C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O)O)C6=COC=C6 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tinospora Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients