(1R,18S,19R,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,15-hexaen-14-one
PubChem CID: 11420564
Connections displayed (default: 10).
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| Topological Polar Surface Area | 142.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 899.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,18S,19R,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,15-hexaen-14-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C26H28N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BNDDTTIRGZIQSE-URGBAVMWSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -3.519 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.312 |
| Compound Name | (1R,18S,19R,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,15-hexaen-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.185 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.185 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 496.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.916654755555557 |
| Inchi | InChI=1S/C26H28N2O8/c1-2-14-15-8-18-20-13(7-12-5-3-4-6-17(12)27-20)9-28(18)24(33)16(15)11-34-25(14)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-7,11,14-15,18-19,21-23,25-26,29-32H,1,8-10H2/t14-,15+,18-,19-,21-,22+,23-,25+,26+/m1/s1 |
| Smiles | C=C[C@@H]1[C@@H]2C[C@@H]3C4=NC5=CC=CC=C5C=C4CN3C(=O)C2=CO[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 Ophiorrhiza Liukiuensis (Plant) Rel Props:Source_db:cmaup_ingredients