brachystemin C
PubChem CID: 70698155
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | brachystemin C, CHEBI:69769, Q27138111 |
|---|---|
| Topological Polar Surface Area | 253.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,9S,13S,16S,19S,25S,28S)-25-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-13,16-dimethyl-19-propan-2-yl-1,7,11,14,18,20,23,26-octazatricyclo[26.3.0.03,7]hentriacontane-2,8,10,12,15,17,21,24,27-nonone |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Is Pains | False |
| Molecular Formula | C39H56N8O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SFXXAIZBHQSEFS-JPASZYGRSA-N |
| Fcsp3 | 0.6153846153846154 |
| Rotatable Bond Count | 5.0 |
| Compound Name | brachystemin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 796.412 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 796.412 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 796.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.757317336842105 |
| Inchi | InChI=1S/C39H56N8O10/c1-7-21(4)30-37(55)40-19-29(49)42-31(20(2)3)44-33(51)22(5)32(50)41-23(6)34(52)45-35(53)26(18-24-12-14-25(48)15-13-24)38(56)47-17-9-11-28(47)39(57)46-16-8-10-27(46)36(54)43-30/h12-15,20-23,26-28,30-31,48H,7-11,16-19H2,1-6H3,(H,40,55)(H,41,50)(H,42,49)(H,43,54)(H,44,51)(H,45,52,53)/t21-,22-,23-,26-,27-,28-,30-,31+/m0/s1 |
| Smiles | CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H](NC(=O)[C@H](C(=O)N[C@H](C(=O)NC(=O)[C@@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N1)CC4=CC=C(C=C4)O)C)C)C(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brachystemma Calycinum (Plant) Rel Props:Source_db:cmaup_ingredients