Cyconatsudamine A
PubChem CID: 24180446
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| Compound Synonyms | CYCONATSUDAMINE A, (3S,9S,12S,15S,21S,24S)-21-(hydroxymethyl)-15-((4-hydroxyphenyl)methyl)-9,12-bis(2-methylpropyl)-1,7,10,13,16,19,22-heptazatricyclo(22.3.0.03,7)heptacosane-2,8,11,14,17,20,23-heptone, (3S,9S,12S,15S,21S,24S)-21-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-9,12-bis(2-methylpropyl)-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosane-2,8,11,14,17,20,23-heptone, CHEMBL248620 |
|---|---|
| Topological Polar Surface Area | 227.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,9S,12S,15S,21S,24S)-21-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-9,12-bis(2-methylpropyl)-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosane-2,8,11,14,17,20,23-heptone |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C36H53N7O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DROIPXHPSJWVHD-AQRCPPRCSA-N |
| Fcsp3 | 0.6388888888888888 |
| Logs | -3.102 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.037 |
| Compound Name | Cyconatsudamine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 727.39 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 727.39 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 727.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.143316615384618 |
| Inchi | InChI=1S/C36H53N7O9/c1-20(2)15-24-32(48)40-26(16-21(3)4)35(51)43-14-6-8-29(43)36(52)42-13-5-7-28(42)34(50)41-27(19-44)31(47)37-18-30(46)38-25(33(49)39-24)17-22-9-11-23(45)12-10-22/h9-12,20-21,24-29,44-45H,5-8,13-19H2,1-4H3,(H,37,47)(H,38,46)(H,39,49)(H,40,48)(H,41,50)/t24-,25-,26-,27-,28-,29-/m0/s1 |
| Smiles | CC(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1)CC4=CC=C(C=C4)O)CO)CC(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients