(1R,3aR,3bS,4R,5aS,7aS,8aR,11aR,13aS,16aS,16bS,17aS)-1,4-Dihydroxy-1,4,5a,13,13-pentamethyl-3a,3b,4,5a,6,7,11,11a,13a,14,16b,17a-dodecahydro-2H,10H-7a,16a-epoxy-3,9,12,17-tetraoxacyclopenta[3',3a']azuleno[6',5':5,6]cycloocta[1,2,3-cd]-as-indacene-2,5,10,16(1H,8H,13H)-tetrone
PubChem CID: 46182906
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| Compound Synonyms | dihydroxy(pentamethyl)[?]tetrone, (1R,3aR,3bS,4R,5aS,7aS,8aR,11aR,13aS,16aS,16bS,17aS)-1,4-Dihydroxy-1,4,5a,13,13-pentamethyl-3a,3b,4,5a,6,7,11,11a,13a,14,16b,17a-dodecahydro-2H,10H-7a,16a-epoxy-3,9,12,17-tetraoxacyclopenta[3',3a']azuleno[6',5':5,6]cycloocta[1,2,3-cd]-as-indacene-2,5,10,16(1H,8H,13H)-tetrone |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,3R,7R,10S,15S,17S,18R,21R,22S,23R,25S,29S)-18,23-dihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C29H34O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZZPMADXAHXHKCG-YDNGANRXSA-N |
| Fcsp3 | 0.7931034482758621 |
| Logs | -4.805 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.357 |
| Compound Name | (1R,3aR,3bS,4R,5aS,7aS,8aR,11aR,13aS,16aS,16bS,17aS)-1,4-Dihydroxy-1,4,5a,13,13-pentamethyl-3a,3b,4,5a,6,7,11,11a,13a,14,16b,17a-dodecahydro-2H,10H-7a,16a-epoxy-3,9,12,17-tetraoxacyclopenta[3',3a']azuleno[6',5':5,6]cycloocta[1,2,3-cd]-as-indacene-2,5,10,16(1H,8H,13H)-tetrone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.21 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 558.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1582960000000035 |
| Inchi | InChI=1S/C29H34O11/c1-23(2)13-7-6-12-19(31)29-18-16(17-20(39-29)26(5,35)22(33)36-17)25(4,34)21(32)24(18,3)8-9-27(12,40-29)11-28(13)14(37-23)10-15(30)38-28/h6,13-14,16-18,20,34-35H,7-11H2,1-5H3/t13-,14+,16+,17+,18-,20-,24-,25+,26+,27-,28+,29-/m0/s1 |
| Smiles | C[C@]12CC[C@]34C[C@@]56[C@@H](CC=C3C(=O)[C@]7([C@H]1[C@@H]([C@@H]8[C@H](O7)[C@@](C(=O)O8)(C)O)[C@@](C2=O)(C)O)O4)C(O[C@@H]5CC(=O)O6)(C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Neglecta (Plant) Rel Props:Source_db:cmaup_ingredients