(2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[(5-hydroxy-5-methylhexanoyl)amino]-3-methylbutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID: 44613907
Connections displayed (default: 10).
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| Topological Polar Surface Area | 462.0 |
|---|---|
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 106.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[(5-hydroxy-5-methylhexanoyl)amino]-3-methylbutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C75H124N14O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ALXLPJFIZHADTG-IPNDZPKLSA-N |
| Fcsp3 | 0.7066666666666667 |
| Logs | -0.774 |
| Rotatable Bond Count | 33.0 |
| Logd | 1.831 |
| Compound Name | (2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-2-[(5-hydroxy-5-methylhexanoyl)amino]-3-methylbutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1492.93 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1492.93 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 1493.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -13.943454392452823 |
| Inchi | InChI=1S/C75H124N14O17/c1-20-43(14)58(70(100)88-61-46(17)106-74(104)57(42(12)13)84-62(92)48(22-3)77-64(94)50(37-47-29-24-23-25-30-47)79-66(96)54(39(6)7)81-69(99)59(44(15)21-2)86-72(61)102)85-63(93)49(31-27-35-76)78-65(95)51-32-28-36-89(51)73(103)56(41(10)11)83-68(98)55(40(8)9)82-71(101)60(45(16)90)87-67(97)53(38(4)5)80-52(91)33-26-34-75(18,19)105/h22-25,29-30,38-46,49-51,53-61,90,105H,20-21,26-28,31-37,76H2,1-19H3,(H,77,94)(H,78,95)(H,79,96)(H,80,91)(H,81,99)(H,82,101)(H,83,98)(H,84,92)(H,85,93)(H,86,102)(H,87,97)(H,88,100)/b48-22-/t43-,44-,45+,46+,49-,50-,51+,53+,54+,55-,56+,57-,58+,59+,60-,61+/m0/s1 |
| Smiles | CC[C@H](C)[C@@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N/C(=C\C)/C(=O)N[C@H](C(=O)O[C@@H]([C@H](C(=O)N1)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](CCCN)NC(=O)[C@H]2CCCN2C(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C(C)C)NC(=O)CCCC(C)(C)O)C)C(C)C)CC3=CC=CC=C3)C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Monachosorum Flagellare (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Podocarpus Nivalis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rheum Australe (Plant) Rel Props:Source_db:cmaup_ingredients