Cyclomontanin D
PubChem CID: 25018460
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| Compound Synonyms | cyclomontanin D, CHEBI:65708, cyclo(L-alanyl-L-asparaginyl-L-prolylglycyl-L-leucyl-L-prolyl-L-tyrosyl), 2-((3S,9S,15S,18S,21S,24S)-21-((4-hydroxyphenyl)methyl)-18-methyl-3-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-1,4,7,13,16,19,22-heptazatricyclo(22.3.0.09,13)heptacosan-15-yl)acetamide, 2-((3S,9S,15S,18S,21S,24S)-3-((2R)-Butan-2-yl)-5,8,17,20,23-pentahydroxy-21-((4-hydroxyphenyl)methyl)-18-methyl-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo(22.3.0.0,)heptacosa-4,7,16,19,22-pentaen-15-yl)ethanimidate, 2-[(3S,9S,15S,18S,21S,24S)-21-[(4-hydroxyphenyl)methyl]-18-methyl-3-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-15-yl]acetamide, 2-[(3S,9S,15S,18S,21S,24S)-3-[(2R)-Butan-2-yl]-5,8,17,20,23-pentahydroxy-21-[(4-hydroxyphenyl)methyl]-18-methyl-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0,]heptacosa-4,7,16,19,22-pentaen-15-yl]ethanimidate, CHEMBL500480, Q27134192, 1041854-78-7 |
|---|---|
| Topological Polar Surface Area | 249.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 2-[(3S,9S,15S,18S,21S,24S)-21-[(4-hydroxyphenyl)methyl]-18-methyl-3-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-15-yl]acetamide |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C34H48N8O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SRGSUICLJQYQAF-KTHKBMNISA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -2.215 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.073 |
| Compound Name | Cyclomontanin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 712.354 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 712.354 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 712.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.109649823529414 |
| Inchi | InChI=1S/C34H48N8O9/c1-18(2)14-23-33(50)42-13-5-7-26(42)32(49)39-22(15-20-8-10-21(43)11-9-20)30(47)37-19(3)29(46)40-24(16-27(35)44)34(51)41-12-4-6-25(41)31(48)36-17-28(45)38-23/h8-11,18-19,22-26,43H,4-7,12-17H2,1-3H3,(H2,35,44)(H,36,48)(H,37,47)(H,38,45)(H,39,49)(H,40,46)/t19-,22-,23-,24-,25-,26-/m0/s1 |
| Smiles | C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N1)CC4=CC=C(C=C4)O)CC(C)C)CC(=O)N |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Montana (Plant) Rel Props:Source_db:cmaup_ingredients