(1R,2S,3S,5S,8S,11R,12R)-5-(furan-3-yl)-8-hydroxy-3,11-dimethyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione
PubChem CID: 132576356
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| Compound Synonyms | CHEMBL4066797 |
|---|---|
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2S,3S,5S,8S,11R,12R)-5-(furan-3-yl)-8-hydroxy-3,11-dimethyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C26H32O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OHHQZEUPQACOQF-HRSNBHSWSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -2.926 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.454 |
| Compound Name | (1R,2S,3S,5S,8S,11R,12R)-5-(furan-3-yl)-8-hydroxy-3,11-dimethyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.189 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 536.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.873854421052634 |
| Inchi | InChI=1S/C26H32O12/c1-23-6-7-25(33)21(31)37-14(12-4-8-34-11-12)9-24(25,2)19(23)13-3-5-26(23,22(32)36-13)38-20-18(30)17(29)16(28)15(10-27)35-20/h3-5,8,11,13-20,27-30,33H,6-7,9-10H2,1-2H3/t13-,14+,15-,16-,17+,18-,19-,20+,23-,24+,25-,26+/m1/s1 |
| Smiles | C[C@@]12CC[C@]3(C(=O)O[C@@H](C[C@]3([C@@H]1[C@H]4C=C[C@@]2(C(=O)O4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C6=COC=C6)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tinospora Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients