Pseudacyclin A
PubChem CID: 46848855
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| Compound Synonyms | PSEUDACYCLIN A, (2S,3S)-2-acetamido-N-[(3R,6S,12S,15S,18S)-3-benzyl-12,15-bis[(2S)-butan-2-yl]-2,5,11,14,17-pentaoxo-1,4,10,13,16-pentazabicyclo[16.3.0]henicosan-6-yl]-3-methylpentanamide, (2S,3S)-2-acetamido-N-((3R,6S,12S,15S,18S)-3-benzyl-12,15-bis((2S)-butan-2-yl)-2,5,11,14,17-pentaoxo-1,4,10,13,16-pentazabicyclo(16.3.0)henicosan-6-yl)-3-methylpentanamide, (2S,3S)-N-((3S,6S,12S,15R,20AS)-15-benzyl-3,6-bis((2S)-butan-2-yl)-1,4,7,13-tetrahydroxy-16-oxo-3H,6H,9H,10H,11H,12H,15H,16H,18H,19H,20H,20ah-pyrrolo(1,2-D)1,4,7,10,13-pentaazacyclooctadecan-12-yl)-2-((1-hydroxyethylidene)amino)-3-methylpentanimidate, (2S,3S)-N-[(3S,6S,12S,15R,20AS)-15-benzyl-3,6-bis[(2S)-butan-2-yl]-1,4,7,13-tetrahydroxy-16-oxo-3H,6H,9H,10H,11H,12H,15H,16H,18H,19H,20H,20ah-pyrrolo[1,2-D]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylpentanimidate, CHEMBL1163206, CHEBI:206405 |
|---|---|
| Topological Polar Surface Area | 195.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3S)-2-acetamido-N-[(3R,6S,12S,15S,18S)-3-benzyl-12,15-bis[(2S)-butan-2-yl]-2,5,11,14,17-pentaoxo-1,4,10,13,16-pentazabicyclo[16.3.0]henicosan-6-yl]-3-methylpentanamide |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C39H61N7O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RGAWRDNXJUOZMG-XACDJEMLSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.154 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.181 |
| Compound Name | Pseudacyclin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 739.463 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 739.463 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 739.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.685219384905664 |
| Inchi | InChI=1S/C39H61N7O7/c1-8-23(4)31-36(50)40-20-14-18-28(42-37(51)32(24(5)9-2)41-26(7)47)34(48)43-29(22-27-16-12-11-13-17-27)39(53)46-21-15-19-30(46)35(49)44-33(25(6)10-3)38(52)45-31/h11-13,16-17,23-25,28-33H,8-10,14-15,18-22H2,1-7H3,(H,40,50)(H,41,47)(H,42,51)(H,43,48)(H,44,49)(H,45,52)/t23-,24-,25-,28-,29+,30-,31-,32-,33-/m0/s1 |
| Smiles | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCCC[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N1)CC3=CC=CC=C3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)C)[C@@H](C)CC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Tridentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Clausena Heptaphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Sarcomelicope Glauca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Stemona Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all