Schirubridilactone D
PubChem CID: 46182905
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| Compound Synonyms | schirubridilactone D, (1S,3S,5S,7S,10R,14R,16S,19S,21S,22S,23R,26S,27R,30S)-8,8,19,21,26-pentamethyl-4,9,13,24,28,29-hexaoxanonacyclo(14.12.1.11,19.03,5.03,16.07,14.010,14.023,27.022,30)triacontane-2,12,20,25-tetrone, (1S,3S,5S,7S,10R,14R,16S,19S,21S,22S,23R,26S,27R,30S)-8,8,19,21,26-pentamethyl-4,9,13,24,28,29-hexaoxanonacyclo[14.12.1.11,19.03,5.03,16.07,14.010,14.023,27.022,30]triacontane-2,12,20,25-tetrone, pentamethyl[?]tetrone, CHEMBL1076667, (1S,3aR,3bS,4S,5aS,7aS,8aR,11aR,13aS,14aS,15aS,16aS,16bS,17aR)-1,4,5a,13,13-Pentamethyltetradecahydro-2H,10H-7a,16a-epoxy-3,9,12,15,17-pentaoxacyclopenta[3',3a']cyclopropa[6',7']azuleno[6',5':5,6]cycloocta[1,2,3-cd]-as-indacene-2,5,10,16(1H,8H)-tetrone, 1210051-95-8 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1S,3S,5S,7S,10R,14R,16S,19S,21S,22S,23R,26S,27R,30S)-8,8,19,21,26-pentamethyl-4,9,13,24,28,29-hexaoxanonacyclo[14.12.1.11,19.03,5.03,16.07,14.010,14.023,27.022,30]triacontane-2,12,20,25-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C29H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AXIFZHIVFVUSLT-ZJWCPXNQSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -4.44 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.795 |
| Compound Name | Schirubridilactone D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 542.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8340022000000014 |
| Inchi | InChI=1S/C29H34O10/c1-11-17-19-18(12(2)22(32)34-19)38-29-20(17)25(5,21(11)31)6-7-26(39-29)10-27-13(8-15-28(26,36-15)23(29)33)24(3,4)35-14(27)9-16(30)37-27/h11-15,17-20H,6-10H2,1-5H3/t11-,12-,13-,14+,15-,17+,18+,19+,20-,25-,26-,27+,28+,29-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@@H]3[C@@H]([C@@H](C(=O)O3)C)O[C@@]45[C@@H]2[C@@](C1=O)(CC[C@]6(O4)C[C@@]78[C@@H](C[C@H]9[C@]6(C5=O)O9)C(O[C@@H]7CC(=O)O8)(C)C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Rubriflora (Plant) Rel Props:Source_db:cmaup_ingredients