(1R,2S,4S,7Z,8R,9S)-7-ethylidene-5-[(1R,2S,4S,7Z,8R,9S)-7-ethylidene-1'-methoxy-2'-oxospiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-5-carbonyl]-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one
PubChem CID: 122183791
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3597662 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2S,4S,7Z,8R,9S)-7-ethylidene-5-[(1R,2S,4S,7Z,8R,9S)-7-ethylidene-1'-methoxy-2'-oxospiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-5-carbonyl]-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C42H48N4O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MHMUTCCOVAFTNW-QAUNEFEESA-N |
| Fcsp3 | 0.5476190476190477 |
| Logs | -6.744 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.254 |
| Compound Name | (1R,2S,4S,7Z,8R,9S)-7-ethylidene-5-[(1R,2S,4S,7Z,8R,9S)-7-ethylidene-1'-methoxy-2'-oxospiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-5-carbonyl]-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 736.347 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 736.347 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 736.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.899913644444445 |
| Inchi | InChI=1S/C42H48N4O8/c1-6-23-19-43(34-17-41(36-15-26(23)28(34)21-53-36)30-10-8-9-11-32(30)45(51-4)38(41)47)40(49)44-20-24(7-2)27-16-37-42(18-35(44)29(27)22-54-37)31-13-12-25(50-3)14-33(31)46(52-5)39(42)48/h6-14,26-29,34-37H,15-22H2,1-5H3/b23-6+,24-7+/t26-,27-,28-,29-,34-,35-,36+,37+,41-,42-/m0/s1 |
| Smiles | C/C=C/1\CN([C@H]2C[C@@]3([C@H]4C[C@@H]1[C@@H]2CO4)C5=C(C=C(C=C5)OC)N(C3=O)OC)C(=O)N6C/C(=C\C)/[C@@H]7C[C@@H]8[C@]9(C[C@H]6[C@H]7CO8)C1=CC=CC=C1N(C9=O)OC |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients