(1R,16S,17R,18S,20R)-17-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-oxa-12-aza-2-azoniapentacyclo[14.3.1.02,14.05,13.06,11]icosa-2(14),3,5(13),6,8,10-hexaene-20-carboxylate
PubChem CID: 10459072
Connections displayed (default: 10).
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| Topological Polar Surface Area | 168.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 871.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,16S,17R,18S,20R)-17-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-oxa-12-aza-2-azoniapentacyclo[14.3.1.02,14.05,13.06,11]icosa-2(14),3,5(13),6,8,10-hexaene-20-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C26H28N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MYJKHRHLAAMOED-NSPHAYDTSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -3.659 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.993 |
| Compound Name | (1R,16S,17R,18S,20R)-17-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-oxa-12-aza-2-azoniapentacyclo[14.3.1.02,14.05,13.06,11]icosa-2(14),3,5(13),6,8,10-hexaene-20-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.179 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 512.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3255930000000014 |
| Inchi | InChI=1S/C26H28N2O9/c1-2-11-14-9-16-19-13(12-5-3-4-6-15(12)27-19)7-8-28(16)23(18(14)24(33)34)36-25(11)37-26-22(32)21(31)20(30)17(10-29)35-26/h2-8,11,14,17-18,20-23,25-26,29-32H,1,9-10H2,(H,33,34)/t11-,14+,17-,18-,20-,21+,22-,23-,25+,26+/m1/s1 |
| Smiles | C=C[C@@H]1[C@@H]2CC3=[N+](C=CC4=C3NC5=CC=CC=C45)[C@@H]([C@@H]2C(=O)[O-])O[C@H]1O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Styrax Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients