(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 101514265
Connections displayed (default: 10).
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| Topological Polar Surface Area | 357.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 74.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1950.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C52H88O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PHQNRQVODBXIOF-AYQPPVEPSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.862 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.929 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-2-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-14-hydroxy-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1064.58 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1064.58 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1065.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.808674800000006 |
| Inchi | InChI=1S/C52H88O22/c1-21(9-10-29(57)48(5,6)66)31-23(54)16-50(8)28-15-26(70-44-39(65)37(63)35(61)27(17-53)71-44)42-47(3,4)30(11-12-52(42)20-51(28,52)14-13-49(31,50)7)72-45-40(33(59)24(55)18-67-45)74-46-41(34(60)25(56)19-68-46)73-43-38(64)36(62)32(58)22(2)69-43/h21-46,53-66H,9-20H2,1-8H3/t21-,22+,23+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-,36-,37+,38-,39-,40-,41-,42+,43+,44-,45+,46+,49-,50+,51+,52-/m1/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@@H]3[C@H]([C@@H](CO[C@H]3O[C@H]4CC[C@]56C[C@]57CC[C@@]8([C@H]([C@H](C[C@]8([C@@H]7C[C@@H]([C@H]6C4(C)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)O)[C@H](C)CC[C@@H](C(C)(C)O)O)C)O)O)O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rodgersia Aesculifolia (Plant) Rel Props:Source_db:cmaup_ingredients