Opercurin B
PubChem CID: 11445509
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| Compound Synonyms | Opercurin B, [(E,6R)-6-Hydroxy-2-methyl-5-oxo-6-[(3S,5R,6S,7S,8R,10S,12S,14R,15R,18R,19R,20R,22S,23S)-3,6,7,20-tetrahydroxy-8-(hydroxymethyl)-2,2,15,18,22-pentamethyl-16-oxo-4,9,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1(25)-en-19-yl]hept-3-en-2-yl] acetate, ((E,6R)-6-hydroxy-2-methyl-5-oxo-6-((3S,5R,6S,7S,8R,10S,12S,14R,15R,18R,19R,20R,22S,23S)-3,6,7,20-tetrahydroxy-8-(hydroxymethyl)-2,2,15,18,22-pentamethyl-16-oxo-4,9,11-trioxahexacyclo(12.11.0.03,12.05,10.015,23.018,22)pentacos-1(25)-en-19-yl)hept-3-en-2-yl) acetate, 352359-56-9 |
|---|---|
| Topological Polar Surface Area | 210.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1540.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(3S,5R,6S,7S,8R,10S,12S,14R,15R,18R,19R,20R,22S,23S)-3,6,7,20-tetrahydroxy-8-(hydroxymethyl)-2,2,15,18,22-pentamethyl-16-oxo-4,9,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1(25)-en-19-yl]hept-3-en-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C38H56O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CCXHTWIKFXDCCF-BNWUWMAFSA-N |
| Fcsp3 | 0.8157894736842105 |
| Logs | -4.154 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.519 |
| Compound Name | Opercurin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 720.372 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 720.372 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 720.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.565488600000002 |
| Inchi | InChI=1S/C38H56O13/c1-18(40)50-32(2,3)13-12-24(42)37(9,46)30-21(41)15-34(6)23-11-10-19-20(36(23,8)25(43)16-35(30,34)7)14-26-38(47,33(19,4)5)51-29-28(45)27(44)22(17-39)48-31(29)49-26/h10,12-13,20-23,26-31,39,41,44-47H,11,14-17H2,1-9H3/b13-12+/t20-,21-,22-,23+,26+,27-,28+,29-,30+,31+,34+,35-,36+,37+,38-/m1/s1 |
| Smiles | CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@H]5[C@](C4(C)C)(O[C@@H]6[C@H]([C@@H]([C@H](O[C@H]6O5)CO)O)O)O)C)C)C)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Luffa Operculata (Plant) Rel Props:Source_db:cmaup_ingredients