[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (2S)-2-hydroxy-2-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate
PubChem CID: 46845275
Connections displayed (default: 10).
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| Topological Polar Surface Area | 492.0 |
|---|---|
| Hydrogen Bond Donor Count | 18.0 |
| Heavy Atom Count | 96.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 38.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (2S)-2-hydroxy-2-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C65H108O31 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TUSHGITUXWESKG-OONNXCBNSA-N |
| Fcsp3 | 0.953846153846154 |
| Logs | -2.414 |
| Rotatable Bond Count | 20.0 |
| Logd | 1.368 |
| Compound Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (2S)-2-hydroxy-2-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1384.69 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1384.69 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 1385.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 38.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.152797600000008 |
| Inchi | InChI=1S/C65H108O31/c1-25(2)11-10-17-65(84,60(83)96-58-52(94-57-50(82)45(77)40(72)31(21-66)89-57)46(78)41(73)33(91-58)24-86-54-48(80)43(75)37(69)26(3)87-54)29-14-19-63(8)28(29)12-13-35-62(7)18-16-36(61(5,6)34(62)15-20-64(35,63)9)92-59-53(95-56-49(81)44(76)38(70)27(4)88-56)51(42(74)32(22-67)90-59)93-55-47(79)39(71)30(68)23-85-55/h11,26-59,66-82,84H,10,12-24H2,1-9H3/t26-,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-,56-,57-,58-,59-,62-,63+,64+,65-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)[C@](CCC=C(C)C)([C@H]3CC[C@@]4([C@@H]3CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dahlia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Synotis Alata (Plant) Rel Props:Source_db:cmaup_ingredients