[(2S,3R,4R,5R,6S)-6-[[(1S,3S,4R,5R,7S,9R,10S,11S,12R,14R,16S,28R,29S,30S,31R,33R,36R,37R,38R,39R,41R)-4,10,11,29,30,39-hexahydroxy-5,12,31-tris(hydroxymethyl)-37,38-bis[[(2S)-2-methylbutanoyl]oxy]-26-oxo-16-pentyl-2,6,8,13,15,27,32,34,40-nonaoxapentacyclo[34.3.1.13,7.09,14.028,33]hentetracontan-41-yl]oxy]-4-hydroxy-2-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-3-yl] (2S)-2-methylbutanoate
PubChem CID: 10329109
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 426.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCCCCCCCCC2CCCCC2CC2CCCC(CC3CCCC(CCC4CCCCC4C1)C3)C2CC1CCCCC1 |
| Np Classifier Class | Resin glycosides |
| Deep Smiles | CCCCC[C@H]CCCCCCCCCC=O)O[C@H][C@H]OC[C@H]O[C@@H]O[C@@H][C@H][C@H]O[C@H][C@H]O%27)O[C@H]CO))[C@H][C@@H]6O))O)))))))O[C@H]CO))[C@H]6O)))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6OC=O)[C@H]CC))C)))))O))OC=O)[C@H]CC))C))))))))))))[C@H]O)[C@H][C@@H]6OC=O)[C@H]CC))C)))))OC=O)[C@H]CC))C)))))))))))O[C@@H][C@H][C@@H]6O))O))CO |
| Heavy Atom Count | 96.0 |
| Classyfire Class | Saccharolipids |
| Scaffold Graph Node Level | OC1CCCCCCCCCCOC2OCCCC2OC2OCCC(OC3CCCC(COC4OCCCC4O1)O3)C2OC1CCCCO1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2340.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| Iupac Name | [(2S,3R,4R,5R,6S)-6-[[(1S,3S,4R,5R,7S,9R,10S,11S,12R,14R,16S,28R,29S,30S,31R,33R,36R,37R,38R,39R,41R)-4,10,11,29,30,39-hexahydroxy-5,12,31-tris(hydroxymethyl)-37,38-bis[[(2S)-2-methylbutanoyl]oxy]-26-oxo-16-pentyl-2,6,8,13,15,27,32,34,40-nonaoxapentacyclo[34.3.1.13,7.09,14.028,33]hentetracontan-41-yl]oxy]-4-hydroxy-2-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-3-yl] (2S)-2-methylbutanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C66H112O30 |
| Scaffold Graph Node Bond Level | O=C1CCCCCCCCCCOC2OCCCC2OC2OCCC(OC3CCCC(COC4OCCCC4O1)O3)C2OC1CCCCO1 |
| Inchi Key | MQNTUHJXSGSICT-CARFNCIOSA-N |
| Rotatable Bond Count | 25.0 |
| Synonyms | woodrosin i |
| Functional Groups | CC(=O)OC, CO, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | [(2S,3R,4R,5R,6S)-6-[[(1S,3S,4R,5R,7S,9R,10S,11S,12R,14R,16S,28R,29S,30S,31R,33R,36R,37R,38R,39R,41R)-4,10,11,29,30,39-hexahydroxy-5,12,31-tris(hydroxymethyl)-37,38-bis[[(2S)-2-methylbutanoyl]oxy]-26-oxo-16-pentyl-2,6,8,13,15,27,32,34,40-nonaoxapentacyclo[34.3.1.13,7.09,14.028,33]hentetracontan-41-yl]oxy]-4-hydroxy-2-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-3-yl] (2S)-2-methylbutanoate |
| Exact Mass | 1384.72 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1384.72 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1385.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C66H112O30/c1-11-16-22-25-37-26-23-20-18-17-19-21-24-27-42(70)89-54-46(74)43(71)38(28-67)85-63(54)82-31-41-51(91-59(79)33(7)13-3)53(92-60(80)34(8)14-4)49(77)62(88-41)94-52-45(73)40(30-69)87-66(95-55-47(75)44(72)39(29-68)86-65(55)84-37)57(52)96-64-56(93-61(81)35(9)15-5)48(76)50(36(10)83-64)90-58(78)32(6)12-2/h32-41,43-57,62-69,71-77H,11-31H2,1-10H3/t32-,33-,34-,35-,36-,37-,38+,39+,40+,41+,43+,44+,45+,46-,47-,48+,49+,50-,51+,52-,53+,54+,55+,56+,57+,62-,63+,64-,65+,66-/m0/s1 |
| Smiles | CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O[C@H]4[C@@H]([C@H](O[C@H]([C@@H]4O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)[C@@H](C)CC)O)OC(=O)[C@@H](C)CC)O[C@@H]6[C@H]([C@@H]([C@H](O[C@H]6O1)CO)O)O)CO)O)O)OC(=O)[C@@H](C)CC)OC(=O)[C@@H](C)CC)CO)O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Merremia Tuberosa (Plant) Rel Props:Reference:ISBN:9788185042145