[(2R,3S,4S,5R,6S)-6-[[(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]-3,4,5-trihydroxyoxan-2-yl]methyl hexanoate
PubChem CID: 102411752
Connections displayed (default: 10).
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| Topological Polar Surface Area | 377.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1890.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[[(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]-3,4,5-trihydroxyoxan-2-yl]methyl hexanoate |
| Prediction Hob | 0.0 |
| Xlogp | -3.0 |
| Molecular Formula | C39H63N7O18S |
| Prediction Swissadme | 0.0 |
| Inchi Key | KJFWBWHYMLHCPE-RNSLNDHDSA-N |
| Fcsp3 | 0.7948717948717948 |
| Logs | -1.274 |
| Rotatable Bond Count | 23.0 |
| Logd | 0.072 |
| Compound Name | [(2R,3S,4S,5R,6S)-6-[[(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]-3,4,5-trihydroxyoxan-2-yl]methyl hexanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 949.395 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 949.395 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 950.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8672922000000027 |
| Inchi | InChI=1S/C39H63N7O18S/c1-5-6-7-8-26(47)60-17-24-28(48)29(49)30(50)36(63-24)62-21-14-23-32(51)39(15-21)31(44-38(55)64-39)27(34(53)42-11-9-20-10-12-45(16-20)37(40)41)46(23)35(54)22(13-19(2)3)43-33(52)25(59-4)18-61-65(56,57)58/h10,19,21-25,27-32,36,48-51H,5-9,11-18H2,1-4H3,(H3,40,41)(H,42,53)(H,43,52)(H,44,55)(H,56,57,58)/t21-,22-,23-,24-,25+,27-,28-,29+,30-,31+,32+,36+,39+/m1/s1 |
| Smiles | CCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[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)O)O)O |
| Nring | 5.0 |
| 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