2',3'-Dihydrosalannin
PubChem CID: 52952323
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| Compound Synonyms | 2',3'-Dihydrosalannin, CHEBI:67310, CHEMBL1774400, SIEHUSRDVBNRGT-GRBUMBGESA-N, DTXSID801098028, Q27135766, (2aR,3R,5S,5aR,6R,6aR,8R,9aR,10aS,10bR,10cR)-3-(acetyloxy)-8-(furan-3-yl)-6-(2-methoxy-2-oxoethyl)-2a,5a,6a,7-tetramethyl-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-2H,3H-cyclopenta[d]naphtho[2,3-b:1,8-b'c']difuran-5-yl 2-methylbutanoate, 310904-30-4, Methyl (2aR,3R,5S,5aR,6R,6aR,8R,9aR,10aS,10bR,10cR)-3-(acetyloxy)-8-(3-furanyl)-2a,4,5,5a,6,6a,8,9,9a,10a,10b,10c-dodecahydro-2a,5a,6a,7-tetramethyl-5-(2-methyl-1-oxobutoxy)-2H,3H-cyclopenta[b]furo[2a(2),3a(2),4a(2):4,5]naphtho[2,3-d]furan-6-acetate |
|---|---|
| Topological Polar Surface Area | 111.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C34H46O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SIEHUSRDVBNRGT-GRBUMBGESA-N |
| Fcsp3 | 0.7352941176470589 |
| Logs | -5.444 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.378 |
| Compound Name | 2',3'-Dihydrosalannin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 598.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 598.314 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 598.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.586391111627907 |
| Inchi | InChI=1S/C34H46O9/c1-9-17(2)31(37)43-25-14-24(41-19(4)35)32(5)16-40-28-29(32)33(25,6)23(13-26(36)38-8)34(7)27-18(3)21(20-10-11-39-15-20)12-22(27)42-30(28)34/h10-11,15,17,21-25,28-30H,9,12-14,16H2,1-8H3/t17?,21-,22-,23-,24-,25+,28-,29+,30-,32-,33+,34-/m1/s1 |
| Smiles | CCC(C)C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]([C@]4([C@@H]3O[C@H]5C4=C([C@@H](C5)C6=COC=C6)C)C)CC(=O)OC)C)C)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Source_db:cmaup_ingredients