[(2S,3R,4S,5S,6R)-3,5-bis[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aR,6bR,7S,8R,8aR,10S,12aR,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-7,8-dihydroxy-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: 162876611
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 501.0 |
|---|---|
| Hydrogen Bond Donor Count | 18.0 |
| Heavy Atom Count | 96.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2790.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 34.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,5-bis[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aR,6bR,7S,8R,8aR,10S,12aR,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-7,8-dihydroxy-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 | -4.8 |
| Molecular Formula | C64H103NO31 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YHLPKULLIREXRD-YXGUKZSPSA-N |
| Fcsp3 | 0.9375 |
| Logs | -2.288 |
| Rotatable Bond Count | 18.0 |
| Logd | 0.478 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,5-bis[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aR,6bR,7S,8R,8aR,10S,12aR,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-7,8-dihydroxy-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 | 1381.65 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1381.65 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 1382.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 34.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.382224800000005 |
| Inchi | InChI=1S/C64H103NO31/c1-26(69)65-35-44(94-52-40(76)37(73)30(71)20-86-52)38(74)32(21-87-51-39(75)36(72)29(70)19-85-51)91-50(35)92-34-11-12-59(6)33-10-9-27-28-17-57(2,3)13-15-62(28,16-14-60(27,7)61(33,8)47(79)42(78)46(59)58(34,4)5)56(82)96-53-45(95-55-49(81)64(84,23-68)25-89-55)41(77)43(31(18-66)90-53)93-54-48(80)63(83,22-67)24-88-54/h9,28-55,66-68,70-81,83-84H,10-25H2,1-8H3,(H,65,69)/t28-,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-,59+,60+,61-,62-,63+,64+/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@@H]([C@H]3C2(C)C)O)O)C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@](CO8)(CO)O)O)O)O[C@H]9[C@@H]([C@](CO9)(CO)O)O)(C)C)C)CO[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O |
| Nring | 11.0 |
| 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