(5R,10S,13R,16R,19S)-16,19-dihydroxy-10-[(4S,5S)-5-hydroxy-4-[(4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-17-en-22-one
PubChem CID: 5318856
Connections displayed (default: 10).
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| Topological Polar Surface Area | 284.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1880.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (5R,10S,13R,16R,19S)-16,19-dihydroxy-10-[(4S,5S)-5-hydroxy-4-[(4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-17-en-22-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C47H74O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MOVNHXBNDSZSGK-OKOGYUTLSA-N |
| Fcsp3 | 0.9361702127659576 |
| Logs | -3.103 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.511 |
| Compound Name | (5R,10S,13R,16R,19S)-16,19-dihydroxy-10-[(4S,5S)-5-hydroxy-4-[(4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-17-en-22-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 926.488 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 926.488 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 927.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.968464200000005 |
| Inchi | InChI=1S/C47H74O18/c1-20-28(51)30(53)32(55)37(60-20)64-35-34(63-38-33(56)31(54)29(52)23(18-48)61-38)22(50)19-59-39(35)62-26-10-11-42(4)24(41(26,2)3)9-12-43(5)25(42)17-21(49)27-36-46(8,58)45(7)14-16-47(36,40(57)65-45)15-13-44(27,43)6/h20-26,28-35,37-39,48-56,58H,9-19H2,1-8H3/t20-,21+,22-,23+,24?,25?,26-,28?,29?,30+,31-,32+,33?,34-,35?,37-,38?,39?,42-,43+,44?,45?,46-,47?/m0/s1 |
| Smiles | C[C@H]1C([C@H]([C@H]([C@@H](O1)OC2[C@H]([C@H](COC2O[C@H]3CC[C@]4(C(C3(C)C)CC[C@@]5(C4C[C@H](C6=C7[C@](C8(CCC7(CCC65C)C(=O)O8)C)(C)O)O)C)C)O)OC9C([C@H](C([C@H](O9)CO)O)O)O)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ilex Kaushue (Plant) Rel Props:Source_db:cmaup_ingredients