(1R,2S,5S,7S,8R,11S)-2-[(2R,4R)-4-hydroxy-4-[(1R,2S,4S,7R,8S)-1'-methoxy-2'-oxospiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-6-yl]pentan-2-yl]-1'-methoxyspiro[3,9-dioxa-4-azatetracyclo[6.3.1.02,4.05,11]dodecane-7,3'-indole]-2'-one
PubChem CID: 76313682
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| Compound Synonyms | CHEMBL3092658 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1R,2S,5S,7S,8R,11S)-2-[(2R,4R)-4-hydroxy-4-[(1R,2S,4S,7R,8S)-1'-methoxy-2'-oxospiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-6-yl]pentan-2-yl]-1'-methoxyspiro[3,9-dioxa-4-azatetracyclo[6.3.1.02,4.05,11]dodecane-7,3'-indole]-2'-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C39H44N4O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QNSZKXIWPRPXNZ-CPYLQPPWSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -6.113 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.343 |
| Compound Name | (1R,2S,5S,7S,8R,11S)-2-[(2R,4R)-4-hydroxy-4-[(1R,2S,4S,7R,8S)-1'-methoxy-2'-oxospiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-6-yl]pentan-2-yl]-1'-methoxyspiro[3,9-dioxa-4-azatetracyclo[6.3.1.02,4.05,11]dodecane-7,3'-indole]-2'-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 696.316 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 696.316 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 696.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.525883847058825 |
| Inchi | InChI=1S/C39H44N4O8/c1-20(39-26-14-32-38(17-30(43(39)51-39)23(26)19-50-32)25-10-6-8-12-29(25)42(48-4)35(38)45)15-36(2,46)33-21-13-31-37(16-27(40-33)22(21)18-49-31)24-9-5-7-11-28(24)41(47-3)34(37)44/h5-12,20-23,26-27,30-32,46H,13-19H2,1-4H3/t20-,21-,22+,23+,26-,27+,30+,31-,32-,36-,37+,38+,39+,43?/m1/s1 |
| Smiles | C[C@H](C[C@](C)(C1=N[C@H]2C[C@@]3([C@H]4C[C@@H]1[C@@H]2CO4)C5=CC=CC=C5N(C3=O)OC)O)[C@]67[C@@H]8C[C@@H]9[C@]1(C[C@@H]([C@H]8CO9)N6O7)C2=CC=CC=C2N(C1=O)OC |
| Nring | 13.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients