[(2S,3R,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl] (2S,3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-[(2S,3R,4S,5S,6R)-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: 11251919
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| Topological Polar Surface Area | 532.0 |
|---|---|
| Hydrogen Bond Donor Count | 20.0 |
| Heavy Atom Count | 97.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 40.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl] (2S,3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-[(2S,3R,4S,5S,6R)-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 | -3.9 |
| Molecular Formula | C64H106O33 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HUWFAHDWVXUYMW-KDBXNTIXSA-N |
| Fcsp3 | 0.953125 |
| Logs | -2.238 |
| Rotatable Bond Count | 24.0 |
| Logd | 0.671 |
| Compound Name | [(2S,3R,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl] (2S,3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-[(2S,3R,4S,5S,6R)-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 | 1402.66 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1402.66 |
| Hydrogen Bond Acceptor Count | 33.0 |
| Molecular Weight | 1403.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 40.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5071178000000085 |
| Inchi | InChI=1S/C64H106O33/c1-23(6-7-24(2)29-10-11-30-28-9-8-26-16-27(12-14-63(26,4)31(28)13-15-64(29,30)5)87-58-48(80)42(74)38(70)32(17-65)88-58)25(3)56(85)97-62-55(96-61-52(84)47(79)54(36(21-69)92-61)95-60-50(82)44(76)40(72)34(19-67)90-60)45(77)41(73)37(93-62)22-86-57-51(83)46(78)53(35(20-68)91-57)94-59-49(81)43(75)39(71)33(18-66)89-59/h8,23-25,27-55,57-62,65-84H,6-7,9-22H2,1-5H3/t23-,24-,25+,27+,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-,57-,58-,59+,60+,61+,62+,63+,64-/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)O)O)O)O)[C@H]6CC[C@@H]7[C@@]6(CC[C@H]8[C@H]7CC=C9[C@@]8(CC[C@@H](C9)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anthriscus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lemmaphyllum Microphyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Papaver Orientale (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pelargonium Zonale (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Tacca Chantrieri (Plant) Rel Props:Source_db:cmaup_ingredients