9,18-dihydroxy-12,13-bis[(2R,5S)-5-hydroxy-3-oxohexan-2-yl]-5,6,19,20-tetramethoxyhexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1,3,5,8,10,12,14,17(22),18,20-decaene-7,16-dione
PubChem CID: 162862177
Connections displayed (default: 10).
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| Topological Polar Surface Area | 186.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 9,18-dihydroxy-12,13-bis[(2R,5S)-5-hydroxy-3-oxohexan-2-yl]-5,6,19,20-tetramethoxyhexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1,3,5,8,10,12,14,17(22),18,20-decaene-7,16-dione |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C38H38O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LZLXCLGQCXRINI-VGWMRTNUSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -6.551 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.211 |
| Compound Name | 9,18-dihydroxy-12,13-bis[(2R,5S)-5-hydroxy-3-oxohexan-2-yl]-5,6,19,20-tetramethoxyhexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1,3,5,8,10,12,14,17(22),18,20-decaene-7,16-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 686.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 686.236 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 686.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.737102 |
| Inchi | InChI=1S/C38H38O12/c1-13(39)9-19(41)15(3)23-17-11-21(43)27-29-25(17)26-18(24(23)16(4)20(42)10-14(2)40)12-22(44)28-30(26)32(36(48-6)38(50-8)34(28)46)31(29)35(47-5)37(49-7)33(27)45/h11-16,39-40,43,46H,9-10H2,1-8H3/t13-,14-,15-,16-/m0/s1 |
| Smiles | C[C@@H](CC(=O)[C@H](C)C1=C(C2=CC(=O)C3=C4C2=C5C1=CC(=C6C5=C(C4=C(C(=C3O)OC)OC)C(=C(C6=O)OC)OC)O)[C@@H](C)C(=O)C[C@H](C)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lathyrus Cicera (Plant) Rel Props:Source_db:cmaup_ingredients