3-[(2S,3R,4S,5S,6R)-3-[(2S,3S,4S,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-10-imino-15-methyl-18-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-11,17-dione
PubChem CID: 162975642
Connections displayed (default: 10).
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| Topological Polar Surface Area | 215.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 3-[(2S,3R,4S,5S,6R)-3-[(2S,3S,4S,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-10-imino-15-methyl-18-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-11,17-dione |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C33H33NO13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PGPBQOOTKKWKJL-VEQWUFJXSA-N |
| Fcsp3 | 0.4242424242424242 |
| Logs | -5.461 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.121 |
| Compound Name | 3-[(2S,3R,4S,5S,6R)-3-[(2S,3S,4S,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-10-imino-15-methyl-18-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-11,17-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 651.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 651.195 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 651.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.788143817021277 |
| Inchi | InChI=1S/C33H33NO13/c1-10-8-9-14-18-16(10)31(41)46-28-17-13(24(37)20(19(18)28)21(34)25(14)38)6-5-7-15(17)45-33-30(26(39)22(35)11(2)44-33)47-32-27(40)29(42-4)23(36)12(3)43-32/h5-9,11-12,22-23,26-27,29-30,32-37,39-40H,1-4H3/t11-,12+,22-,23-,26+,27+,29+,30-,32+,33+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=CC3=C2C4=C5C6=C(C=CC(=C6C(=O)O4)C)C(=O)C(=N)C5=C3O)O[C@H]7[C@H]([C@H]([C@@H]([C@@H](O7)C)O)OC)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients