Cyclomontanin A
PubChem CID: 25018458
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| Compound Synonyms | cyclomontanin A, CHEBI:65706, cyclo(L-alanyl-L-tryptophyl-L-threonyl-L-prolylglycyl-L-leucyl-L-asparaginyl), 2-[(6S,9R,12S,15S,18S,23aS)-18-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-12-methyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptaoxodocosahydro-1H-pyrrolo[1,2-a][1,4,7,10,13,16,19]heptaazacyclohenicosin-9-yl]acetamide, 2-((3S,6S,9S,12S,15S,21S)-3-((1R)-1-hydroxyethyl)-6-(1H-indol-3-ylmethyl)-9-methyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo(19.3.0)tetracosan-12-yl)acetamide, 2-((6S,9R,12S,15S,18S,23AS)-18-((1R)-1-hydroxyethyl)-15-(1H-indol-3-ylmethyl)-12-methyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptaoxodocosahydro-1H-pyrrolo(1,2-a)(1,4,7,10,13,16,19)heptaazacyclohenicosin-9-yl)acetamide, 2-((6S,9S,12S,15S,18R,23AS)-6-((2S)-butan-2-yl)-1,4,7,10,13,16-hexahydroxy-18-((1R)-1-hydroxyethyl)-15-((1H-indol-3-yl)methyl)-12-methyl-19-oxo-3H,6H,9H,12H,15H,18H,19H,21H,22H,23H,23ah-pyrrolo(1,2-a)1,4,7,10,13,16,19-heptaazacyclohenicosan-9-yl)ethanimidate, 2-[(3S,6S,9S,12S,15S,21S)-3-[(1R)-1-hydroxyethyl]-6-(1H-indol-3-ylmethyl)-9-methyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]acetamide, 2-[(6S,9S,12S,15S,18R,23AS)-6-[(2S)-butan-2-yl]-1,4,7,10,13,16-hexahydroxy-18-[(1R)-1-hydroxyethyl]-15-[(1H-indol-3-yl)methyl]-12-methyl-19-oxo-3H,6H,9H,12H,15H,18H,19H,21H,22H,23H,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-9-yl]ethanimidate, CHEMBL443358, Q27134190, 1041854-75-4 |
|---|---|
| Topological Polar Surface Area | 274.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 2-[(3S,6S,9S,12S,15S,21S)-3-[(1R)-1-hydroxyethyl]-6-(1H-indol-3-ylmethyl)-9-methyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]acetamide |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C35H49N9O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BJDACJTXTXRXOB-YOGBPHHOSA-N |
| Fcsp3 | 0.5428571428571428 |
| Logs | -1.729 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.054 |
| Compound Name | Cyclomontanin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 739.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 739.365 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 739.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.520712577358491 |
| Inchi | InChI=1S/C35H49N9O9/c1-17(2)12-23-32(50)42-25(14-27(36)46)31(49)39-18(3)30(48)41-24(13-20-15-37-22-9-6-5-8-21(20)22)33(51)43-29(19(4)45)35(53)44-11-7-10-26(44)34(52)38-16-28(47)40-23/h5-6,8-9,15,17-19,23-26,29,37,45H,7,10-14,16H2,1-4H3,(H2,36,46)(H,38,52)(H,39,49)(H,40,47)(H,41,48)(H,42,50)(H,43,51)/t18-,19+,23-,24-,25-,26-,29-/m0/s1 |
| Smiles | C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)CC(C)C)[C@@H](C)O)CC3=CNC4=CC=CC=C43 |
| 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;npass_chem_all