[(2R,3R,4S,5R,6S)-3-[(2R,3R,4R,5R,6S)-5-[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl] (2S,3R,6R)-6-[(3R,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-3-[(2S,3R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptanoate
PubChem CID: 101352945
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| Topological Polar Surface Area | 612.0 |
|---|---|
| Hydrogen Bond Donor Count | 23.0 |
| Heavy Atom Count | 108.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2900.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 44.0 |
| Iupac Name | [(2R,3R,4S,5R,6S)-3-[(2R,3R,4R,5R,6S)-5-[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl] (2S,3R,6R)-6-[(3R,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-3-[(2S,3R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptanoate |
| Prediction Hob | 0.0 |
| Xlogp | -6.0 |
| Molecular Formula | C70H116O38 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HJGNLNQZLLETFV-ZXFMTTNDSA-N |
| Fcsp3 | 0.9571428571428572 |
| Logs | -2.4 |
| Rotatable Bond Count | 27.0 |
| Logd | 1.257 |
| Compound Name | [(2R,3R,4S,5R,6S)-3-[(2R,3R,4R,5R,6S)-5-[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl] (2S,3R,6R)-6-[(3R,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-3-[(2S,3R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1564.71 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1564.71 |
| Hydrogen Bond Acceptor Count | 38.0 |
| Molecular Weight | 1565.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 45.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9598920000000097 |
| Inchi | InChI=1S/C70H116O38/c1-24(6-7-25(2)30-10-11-31-29-9-8-27-16-28(12-14-69(27,4)32(29)13-15-70(30,31)5)96-63-51(88)44(81)40(77)33(17-71)97-63)26(3)61(94)108-68-60(47(84)43(80)39(103-68)23-95-62-54(91)48(85)57(36(20-74)100-62)104-64-52(89)45(82)41(78)34(18-72)98-64)107-67-56(93)50(87)59(38(22-76)102-67)106-66-55(92)49(86)58(37(21-75)101-66)105-65-53(90)46(83)42(79)35(19-73)99-65/h8,24-26,28-60,62-68,71-93H,6-7,9-23H2,1-5H3/t24-,25-,26+,28-,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44?,45+,46+,47+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57+,58+,59+,60-,62+,63+,64-,65-,66-,67-,68-,69-,70-/m1/s1 |
| Smiles | C[C@H](CC[C@@H](C)[C@H](C)C(=O)O[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@@H](O3)CO)O)O)O)O)O)O)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@H]([C@@H](O5)CO)O[C@@H]6[C@@H]([C@H]([C@H]([C@@H](O6)CO)O)O)O)O)O)O)O)[C@@H]7CC[C@@H]8[C@@]7(CC[C@H]9[C@H]8CC=C1[C@]9(CC[C@H](C1)O[C@@H]1[C@@H](C([C@H]([C@@H](O1)CO)O)O)O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tacca Chantrieri (Plant) Rel Props:Source_db:cmaup_ingredients