[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aR,6bR,7R,8aR,10S,12aS,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-7-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 163031620
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| Topological Polar Surface Area | 422.0 |
|---|---|
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 86.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aR,6bR,7R,8aR,10S,12aS,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-7-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -2.1 |
| Molecular Formula | C59H95NO26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HADBLUBGVMJWKU-FFDVOONYSA-N |
| Fcsp3 | 0.9322033898305084 |
| Logs | -2.583 |
| Rotatable Bond Count | 15.0 |
| Logd | 0.827 |
| Compound Name | [(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aR,6bR,7R,8aR,10S,12aS,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-7-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1233.61 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1233.61 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1234.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.3944180000000035 |
| Inchi | InChI=1S/C59H95NO26/c1-25(63)60-36-44(84-49-43(73)38(68)29(65)21-78-49)40(70)31(22-79-48-42(72)37(67)28(64)20-77-48)82-47(36)83-35-11-12-55(6)32-10-9-26-27-18-53(2,3)13-15-58(27,16-14-56(26,7)57(32,8)34(66)17-33(55)54(35,4)5)52(75)86-50-45(41(71)39(69)30(19-61)81-50)85-51-46(74)59(76,23-62)24-80-51/h9,27-51,61-62,64-74,76H,10-24H2,1-8H3,(H,60,63)/t27-,28-,29+,30+,31+,32+,33-,34+,35-,36+,37-,38-,39+,40+,41-,42+,43+,44+,45+,46-,47-,48-,49-,50-,51-,55+,56+,57-,58-,59+/m0/s1 |
| Smiles | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2CC[C@@]3([C@H]4CC=C5[C@@H]6CC(CC[C@@]6(CC[C@]5([C@@]4([C@@H](C[C@H]3C2(C)C)O)C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@](CO8)(CO)O)O)(C)C)C)CO[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Crispa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cassia Garrettiana (Plant) Rel Props:Source_db:cmaup_ingredients