[(2R)-3-[[(2R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate
PubChem CID: 10558100
Connections displayed (default: 10).
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| Topological Polar Surface Area | 360.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 76.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(2R)-3-[[(2R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C51H76N8O16S |
| Prediction Swissadme | 0.0 |
| Inchi Key | XIRMQYOQMRLRBE-YJPLPRIKSA-N |
| Fcsp3 | 0.6078431372549019 |
| Logs | -1.158 |
| Rotatable Bond Count | 21.0 |
| Logd | 0.374 |
| Compound Name | [(2R)-3-[[(2R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1088.51 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1088.51 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 1089.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.798553305263158 |
| Inchi | InChI=1S/C51H76N8O16S/c1-8-29(3)41-51(69)75-31(5)42(57-45(63)36(23-20-32-18-21-34(60)22-19-32)53-47(65)39(73-7)28-74-76(70,71)72)48(66)54-35(17-13-14-26-52)44(62)55-37-24-25-40(61)59(49(37)67)43(30(4)9-2)50(68)58(6)38(46(64)56-41)27-33-15-11-10-12-16-33/h10-12,15-16,18-19,21-22,29-31,35-43,60-61H,8-9,13-14,17,20,23-28,52H2,1-7H3,(H,53,65)(H,54,66)(H,55,62)(H,56,64)(H,57,63)(H,70,71,72)/t29-,30-,31+,35-,36+,37-,38-,39+,40+,41-,42-,43-/m0/s1 |
| Smiles | CC[C@H](C)[C@H]1C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N1)CC3=CC=CC=C3)C)[C@@H](C)CC)O)CCCCN)NC(=O)[C@@H](CCC4=CC=C(C=C4)O)NC(=O)[C@@H](COS(=O)(=O)O)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Desmanthus Illinoensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ipomoea Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rabdosia Coetsoides (Plant) Rel Props:Source_db:cmaup_ingredients