[(2S,3R,4S,5R,6R)-2-[[(1S,5S,6R,8R,10R,12S)-6-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylcarbamoyl]-12-hydroxy-7-[(2R)-2-[[(2S)-2-methoxy-3-sulfooxypropanoyl]amino]-4-methylpentanoyl]-3-oxo-2-oxa-4,7-diazatricyclo[6.3.1.01,5]dodecan-10-yl]oxy]-4-carbamoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] hexanoate
PubChem CID: 102411750
Connections displayed (default: 10).
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| Topological Polar Surface Area | 409.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-2-[[(1S,5S,6R,8R,10R,12S)-6-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylcarbamoyl]-12-hydroxy-7-[(2R)-2-[[(2S)-2-methoxy-3-sulfooxypropanoyl]amino]-4-methylpentanoyl]-3-oxo-2-oxa-4,7-diazatricyclo[6.3.1.01,5]dodecan-10-yl]oxy]-4-carbamoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] hexanoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.5 |
| Molecular Formula | C40H64N8O19S |
| Prediction Swissadme | 0.0 |
| Inchi Key | UQTGAESHECRZID-ICNKCJGYSA-N |
| Fcsp3 | 0.775 |
| Logs | -2.207 |
| Rotatable Bond Count | 25.0 |
| Logd | 1.302 |
| Compound Name | [(2S,3R,4S,5R,6R)-2-[[(1S,5S,6R,8R,10R,12S)-6-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylcarbamoyl]-12-hydroxy-7-[(2R)-2-[[(2S)-2-methoxy-3-sulfooxypropanoyl]amino]-4-methylpentanoyl]-3-oxo-2-oxa-4,7-diazatricyclo[6.3.1.01,5]dodecan-10-yl]oxy]-4-carbamoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] hexanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 992.401 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 992.401 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 993.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.814747200000003 |
| Inchi | InChI=1S/C40H64N8O19S/c1-5-6-7-8-26(50)65-30-29(66-38(43)56)28(51)24(17-49)64-36(30)63-21-14-23-32(52)40(15-21)31(46-39(57)67-40)27(34(54)44-11-9-20-10-12-47(16-20)37(41)42)48(23)35(55)22(13-19(2)3)45-33(53)25(61-4)18-62-68(58,59)60/h10,19,21-25,27-32,36,49,51-52H,5-9,11-18H2,1-4H3,(H3,41,42)(H2,43,56)(H,44,54)(H,45,53)(H,46,57)(H,58,59,60)/t21-,22-,23-,24-,25+,27-,28-,29+,30-,31+,32+,36+,40+/m1/s1 |
| Smiles | CCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2C[C@@H]3[C@@H]([C@]4(C2)[C@H]([C@@H](N3C(=O)[C@@H](CC(C)C)NC(=O)[C@H](COS(=O)(=O)O)OC)C(=O)NCCC5=CCN(C5)C(=N)N)NC(=O)O4)O)CO)O)OC(=O)N |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Nipponensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eriobotrya Deflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Grevillea Robusta (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Neurolaena Lobata (Plant) Rel Props:Source_db:cmaup_ingredients