(1R,3R,4Z,8S,10S,11S)-8-[2-amino-5-[4-amino-5-[(1R,3R,4Z,8S,10S,11S)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-8-yl]-2-methoxyphenyl]-4-methoxyphenyl]-4-ethylidene-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one
PubChem CID: 76313681
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3092657 |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,3R,4Z,8S,10S,11S)-8-[2-amino-5-[4-amino-5-[(1R,3R,4Z,8S,10S,11S)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-8-yl]-2-methoxyphenyl]-4-methoxyphenyl]-4-ethylidene-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C40H46N4O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WMPVUMKMYYEBTP-RQHVNVFTSA-N |
| Fcsp3 | 0.55 |
| Logs | -5.405 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.799 |
| Compound Name | (1R,3R,4Z,8S,10S,11S)-8-[2-amino-5-[4-amino-5-[(1R,3R,4Z,8S,10S,11S)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-8-yl]-2-methoxyphenyl]-4-methoxyphenyl]-4-ethylidene-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 678.342 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 678.342 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 678.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.0555460000000005 |
| Inchi | InChI=1S/C40H46N4O6/c1-5-19-15-43-31-13-39(37(43)45,35-9-21(19)25(31)17-49-35)27-7-23(33(47-3)11-29(27)41)24-8-28(30(42)12-34(24)48-4)40-14-32-26-18-50-36(40)10-22(26)20(6-2)16-44(32)38(40)46/h5-8,11-12,21-22,25-26,31-32,35-36H,9-10,13-18,41-42H2,1-4H3/b19-5+,20-6+/t21-,22-,25-,26-,31-,32-,35+,36+,39-,40-/m0/s1 |
| Smiles | C/C=C\1/[C@H]2[C@H]3[C@H]4N(C1)C(=O)[C@](C4)([C@@H](C2)OC3)C5=C(C=C(C(=C5)C6=CC(=C(C=C6OC)N)[C@@]78C(=O)N9[C@@H](C7)[C@@H]1[C@H](/C(=C/C)/C9)C[C@H]8OC1)OC)N |
| 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