Celogenamide A
PubChem CID: 11263281
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| Compound Synonyms | Celogenamide A, (2S)-6-amino-2-[[(2R,5S,8S,11S,14S)-8-benzyl-11-(hydroxymethyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3,6,9,12-tetraoxo-5-propan-2-yl-1,4,7,10,13-pentazatricyclo[14.6.1.017,22]tricosa-16(23),17,19,21-tetraene-14-carbonyl]amino]hexanoic acid, (2S)-6-amino-2-(((2R,5S,8S,11S,14S)-8-benzyl-11-(hydroxymethyl)-2-(((2S)-3-(4-hydroxyphenyl)-2-(((2S)-1-((2S)-5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)amino)propanoyl)amino)-3,6,9,12-tetraoxo-5-propan-2-yl-1,4,7,10,13-pentazatricyclo(14.6.1.017,22)tricosa-16(23),17,19,21-tetraene-14-carbonyl)amino)hexanoic acid, CHEMBL502087, SCHEMBL21179203, 767342-09-6 |
|---|---|
| Topological Polar Surface Area | 362.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 79.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S)-6-amino-2-[[(2R,5S,8S,11S,14S)-8-benzyl-11-(hydroxymethyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3,6,9,12-tetraoxo-5-propan-2-yl-1,4,7,10,13-pentazatricyclo[14.6.1.017,22]tricosa-16(23),17,19,21-tetraene-14-carbonyl]amino]hexanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C55H69N11O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CARJUOBZMZRPOF-GSRHHHEASA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -2.739 |
| Rotatable Bond Count | 18.0 |
| Logd | -0.142 |
| Compound Name | Celogenamide A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1091.51 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1091.51 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 1092.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.299579060759492 |
| Inchi | InChI=1S/C55H69N11O13/c1-30(2)45-52(75)61-38(25-31-11-4-3-5-12-31)47(70)62-41(29-67)50(73)59-40(48(71)58-37(55(78)79)14-8-9-23-56)27-33-28-66(42-15-7-6-13-35(33)42)46(53(76)63-45)64-49(72)39(26-32-17-19-34(68)20-18-32)60-51(74)43-16-10-24-65(43)54(77)36-21-22-44(69)57-36/h3-7,11-13,15,17-20,28,30,36-41,43,45-46,67-68H,8-10,14,16,21-27,29,56H2,1-2H3,(H,57,69)(H,58,71)(H,59,73)(H,60,74)(H,61,75)(H,62,70)(H,63,76)(H,64,72)(H,78,79)/t36-,37-,38-,39-,40-,41-,43-,45-,46+/m0/s1 |
| Smiles | CC(C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC2=CN([C@H](C(=O)N1)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCC(=O)N5)C6=CC=CC=C26)C(=O)N[C@@H](CCCCN)C(=O)O)CO)CC7=CC=CC=C7 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celosia Argentea (Plant) Rel Props:Source_db:cmaup_ingredients