Cyclomontanin C
PubChem CID: 25018459
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| Compound Synonyms | cyclomontanin C, CHEBI:65707, cyclo(L-asparaginyl-L-phenylalanyl-L-prolyl-L-prolyl-L-threonyl-L-phenylalanyl-L-asparaginyl-L-histidyl-L-valyl), 2-((3S,9R,12R,15S,18S,21R,24S,27S,30R)-9,24-Dibenzyl-11,14,17,20,23,26,29-heptahydroxy-21-((C-hydroxycarbonimidoyl)methyl)-27-((1R)-1-hydroxyethyl)-18-((1H-imidazol-5-yl)methyl)-2,8-dioxo-15-(propan-2-yl)-1,7,10,13,16,19,22,25,28-nonaazatricyclo(28.3.0.0,)tritriaconta-10,13,16,19,22,25,28-heptaen-12-yl)ethanimidate, 2-((3S,9S,12S,15S,18S,21S,24S,27S,30S)-12-(2-amino-2-oxoethyl)-9,24-dibenzyl-27-((1R)-1-hydroxyethyl)-18-(1H-imidazol-5-ylmethyl)-2,8,11,14,17,20,23,26,29-nonaoxo-15-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo(28.3.0.03,7)tritriacontan-21-yl)acetamide, 2-[(3S,9R,12R,15S,18S,21R,24S,27S,30R)-9,24-Dibenzyl-11,14,17,20,23,26,29-heptahydroxy-21-[(C-hydroxycarbonimidoyl)methyl]-27-[(1R)-1-hydroxyethyl]-18-[(1H-imidazol-5-yl)methyl]-2,8-dioxo-15-(propan-2-yl)-1,7,10,13,16,19,22,25,28-nonaazatricyclo[28.3.0.0,]tritriaconta-10,13,16,19,22,25,28-heptaen-12-yl]ethanimidate, 2-[(3S,9S,12S,15S,18S,21S,24S,27S,30S)-12-(2-amino-2-oxoethyl)-9,24-dibenzyl-27-[(1R)-1-hydroxyethyl]-18-(1H-imidazol-5-ylmethyl)-2,8,11,14,17,20,23,26,29-nonaoxo-15-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontan-21-yl]acetamide, CHEMBL505294, Q27134191, 1041854-77-6 |
|---|---|
| Topological Polar Surface Area | 379.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 76.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 2-[(3S,9S,12S,15S,18S,21S,24S,27S,30S)-12-(2-amino-2-oxoethyl)-9,24-dibenzyl-27-[(1R)-1-hydroxyethyl]-18-(1H-imidazol-5-ylmethyl)-2,8,11,14,17,20,23,26,29-nonaoxo-15-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontan-21-yl]acetamide |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C51H67N13O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | POVFXEIWKRHEKP-GCGRWEQZSA-N |
| Fcsp3 | 0.4901960784313725 |
| Logs | -1.595 |
| Rotatable Bond Count | 12.0 |
| Logd | -0.342 |
| Compound Name | Cyclomontanin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1053.5 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1053.5 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 1054.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.570117515789474 |
| Inchi | InChI=1S/C51H67N13O12/c1-27(2)41-48(73)59-35(24-40(53)67)45(70)60-36(21-30-14-8-5-9-15-30)50(75)64-19-11-17-38(64)51(76)63-18-10-16-37(63)47(72)62-42(28(3)65)49(74)58-32(20-29-12-6-4-7-13-29)43(68)57-34(23-39(52)66)44(69)56-33(46(71)61-41)22-31-25-54-26-55-31/h4-9,12-15,25-28,32-38,41-42,65H,10-11,16-24H2,1-3H3,(H2,52,66)(H2,53,67)(H,54,55)(H,56,69)(H,57,68)(H,58,74)(H,59,73)(H,60,70)(H,61,71)(H,62,72)/t28-,32+,33+,34+,35+,36+,37+,38+,41+,42+/m1/s1 |
| Smiles | C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N1)CC4=CC=CC=C4)CC(=O)N)C(C)C)CC5=CN=CN5)CC(=O)N)CC6=CC=CC=C6)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Montana (Plant) Rel Props:Source_db:cmaup_ingredients