(1S,12S,18S,19R,20S)-19-ethenyl-18-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaene-12-carboxylic acid
PubChem CID: 10324646
Connections displayed (default: 10).
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| Topological Polar Surface Area | 165.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 948.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,12S,18S,19R,20S)-19-ethenyl-18-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaene-12-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Molecular Formula | C27H32N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YWKCKNNZOGDZTJ-BJJMRNPYSA-N |
| Fcsp3 | 0.5185185185185185 |
| Logs | -2.256 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.408 |
| Compound Name | (1S,12S,18S,19R,20S)-19-ethenyl-18-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaene-12-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.211 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 528.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6834227578947376 |
| Inchi | InChI=1S/C27H32N2O9/c1-2-13-15-7-18-21-16(14-5-3-4-6-17(14)28-21)8-19(25(34)35)29(18)9-12(15)11-36-26(13)38-27-24(33)23(32)22(31)20(10-30)37-27/h2-6,11,13,15,18-20,22-24,26-28,30-33H,1,7-10H2,(H,34,35)/t13-,15-,18+,19+,20+,22+,23-,24+,26+,27-/m1/s1 |
| Smiles | C=C[C@@H]1[C@@H]2C[C@H]3C4=C(C[C@H](N3CC2=CO[C@H]1O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)C(=O)O)C6=CC=CC=C6N4 |
| 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