[(1R,2S,3S,4R,5R,6S,7S,8S,9R,13R,14R,16S,17R,18R)-2,5,7,14-tetrahydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
PubChem CID: 70682244
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| Compound Synonyms | CHEMBL2062832 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1R,2S,3S,4R,5R,6S,7S,8S,9R,13R,14R,16S,17R,18R)-2,5,7,14-tetrahydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C32H45NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OISOMIWQNWAORL-BEJNHITDSA-N |
| Fcsp3 | 0.78125 |
| Logs | -3.725 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.9 |
| Compound Name | [(1R,2S,3S,4R,5R,6S,7S,8S,9R,13R,14R,16S,17R,18R)-2,5,7,14-tetrahydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 619.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 619.299 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 619.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.445698690909093 |
| Inchi | InChI=1S/C32H45NO11/c1-33-14-28(15-39-2)17(34)12-18(40-3)31-21(28)20(41-4)19(23(31)33)32(43-6)22-25(44-27(36)16-10-8-7-9-11-16)29(37,13-30(22,31)38)26(42-5)24(32)35/h7-11,17-26,34-35,37-38H,12-15H2,1-6H3/t17-,18+,19+,20+,21-,22+,23?,24+,25-,26+,28+,29-,30+,31-,32+/m1/s1 |
| Smiles | CN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@]4(C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)OC)O)COC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients