5H,9H,13H,21H,25H-Dibenzo[k,u][1,5,9,15,19]pentaoxacyclotetracosin-5,9,13,21,25-pentone, 7,8,11,12,15,16,23,24,27,28-decahydro-2,4,18,20-tetrahydroxy-11-(hydroxymethyl)-7,15,23,27-tetramethyl-, (7R,11S,15R,23R,27R)-
PubChem CID: 21774848
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| Compound Synonyms | 141731-76-2, NG 012, BK223-A, 5H,9H,13H,21H,25H-Dibenzo[k,u][1,5,9,15,19]pentaoxacyclotetracosin-5,9,13,21,25-pentone, 7,8,11,12,15,16,23,24,27,28-decahydro-2,4,18,20-tetrahydroxy-11-(hydroxymethyl)-7,15,23,27-tetramethyl-, (7R,11S,15R,23R,27R)-, NG-012, (4R,8R,18R,22S,26R)-12,14,30,32-Tetrahydroxy-22-(hydroxymethyl)-4,8,18,26-tetramethyl-3,7,17,21,25-pentaoxatricyclo[26.4.0.010,15]dotriaconta-1(28),10(15),11,13,29,31-hexaene-2,6,16,20,24-pentone, 7R,8,11S,12,15R,16,23R,24,27R,28-decahydro-2,4,18,20-tetrahydroxy-11-(hydroxymethyl)-7,15,23,27-tetramethyl-5H,9H,13H,21H,25H-dibenzo[k,u][1,5,9,15,19]pentaoxacyclotetracosin-5,9,13,21,25-pentone, Orbuticin derivative, LL 15G256, alpha-, DTXSID60617911, BK223A, LL 15G256, DA-76150, HY-117517, CS-0066362, (4R,8R,18R,22S,26R)-12,14,30,32-tetrahydroxy-22-(hydroxymethyl)-4,8,18,26-tetramethyl-3,7,17,21,25-pentaoxatricyclo[26.4.0.0(1)?,(1)?]dotriaconta-1(28),10(15),11,13,29,31-hexaene-2,6,16,20,24-pentone, (7R,11S,15R,23R,27R)-2,4,18,20-Tetrahydroxy-11-(hydroxymethyl)-7,15,23,27-tetramethyl-7,8,11,12,15,16,23,24,27,28-decahydro-5H,9H,13H,21H,25H-dibenzo[k,u][1,5,9,15,19]pentaoxacyclotetracosine-5,9,13,21,25-pentone |
|---|---|
| Topological Polar Surface Area | 233.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4R,8R,18R,22S,26R)-12,14,30,32-tetrahydroxy-22-(hydroxymethyl)-4,8,18,26-tetramethyl-3,7,17,21,25-pentaoxatricyclo[26.4.0.010,15]dotriaconta-1(28),10(15),11,13,29,31-hexaene-2,6,16,20,24-pentone |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C32H38O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QFILNQIVBJLREP-RZOYPLJHSA-N |
| Fcsp3 | 0.46875 |
| Logs | -3.684 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.799 |
| Compound Name | 5H,9H,13H,21H,25H-Dibenzo[k,u][1,5,9,15,19]pentaoxacyclotetracosin-5,9,13,21,25-pentone, 7,8,11,12,15,16,23,24,27,28-decahydro-2,4,18,20-tetrahydroxy-11-(hydroxymethyl)-7,15,23,27-tetramethyl-, (7R,11S,15R,23R,27R)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 662.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 662.221 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 662.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.515710370212768 |
| Inchi | InChI=1S/C32H38O15/c1-15-5-19-9-21(34)11-24(36)29(19)32(42)46-18(4)8-27(39)47-23(14-33)13-28(40)44-16(2)6-20-10-22(35)12-25(37)30(20)31(41)45-17(3)7-26(38)43-15/h9-12,15-18,23,33-37H,5-8,13-14H2,1-4H3/t15-,16-,17-,18-,23+/m1/s1 |
| Smiles | C[C@@H]1CC2=C(C(=CC(=C2)O)O)C(=O)O[C@@H](CC(=O)O[C@@H](CC(=O)O[C@@H](CC3=C(C(=CC(=C3)O)O)C(=O)O[C@@H](CC(=O)O1)C)C)CO)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Ovalifolium (Plant) Rel Props:Source_db:cmaup_ingredients