(2S)-2-[(3S,6S,9S,15R,18R,21R,25R)-9,15-bis(2-amino-2-oxoethyl)-25-[(2R,3R,4S)-2,3-dihydroxy-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]-18-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-6,21-bis(hydroxymethyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-3-yl]-2-hydroxyacetamide
PubChem CID: 163054083
Connections displayed (default: 10).
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| Topological Polar Surface Area | 583.0 |
|---|---|
| Hydrogen Bond Donor Count | 21.0 |
| Heavy Atom Count | 86.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (2S)-2-[(3S,6S,9S,15R,18R,21R,25R)-9,15-bis(2-amino-2-oxoethyl)-25-[(2R,3R,4S)-2,3-dihydroxy-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]-18-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-6,21-bis(hydroxymethyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-3-yl]-2-hydroxyacetamide |
| Prediction Hob | 0.0 |
| Xlogp | -5.2 |
| Molecular Formula | C52H83N11O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WATGQJRVYCRUDS-KYSPHNBZSA-N |
| Fcsp3 | 0.6730769230769231 |
| Logs | 0.16 |
| Rotatable Bond Count | 26.0 |
| Logd | 0.366 |
| Compound Name | (2S)-2-[(3S,6S,9S,15R,18R,21R,25R)-9,15-bis(2-amino-2-oxoethyl)-25-[(2R,3R,4S)-2,3-dihydroxy-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]-18-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-6,21-bis(hydroxymethyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-3-yl]-2-hydroxyacetamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1229.57 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1229.57 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1230.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.4506259069767475 |
| Inchi | InChI=1S/C52H83N11O23/c1-2-3-4-5-6-7-8-9-10-11-33(86-52-44(77)42(75)32(68)23-85-52)41(74)31(67)16-25-17-36(71)59-29(21-64)48(81)62-38(40(73)24-12-14-26(66)15-13-24)51(84)60-27(18-34(53)69)46(79)56-20-37(72)58-28(19-35(54)70)47(80)61-30(22-65)49(82)63-39(50(83)57-25)43(76)45(55)78/h12-15,25,27-33,38-44,52,64-68,73-77H,2-11,16-23H2,1H3,(H2,53,69)(H2,54,70)(H2,55,78)(H,56,79)(H,57,83)(H,58,72)(H,59,71)(H,60,84)(H,61,80)(H,62,81)(H,63,82)/t25-,27-,28+,29-,30+,31-,32+,33+,38-,39+,40-,41-,42-,43+,44+,52-/m1/s1 |
| Smiles | CCCCCCCCCCC[C@@H]([C@@H]([C@@H](C[C@@H]1CC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)[C@@H](C(=O)N)O)CO)CC(=O)N)CC(=O)N)[C@@H](C2=CC=C(C=C2)O)O)CO)O)O)O[C@@H]3[C@H]([C@@H]([C@H](CO3)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Aduncum (Plant) Rel Props:Source_db:cmaup_ingredients