(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1S,2R,4S,6R,7S,8S,9S,12R,13R,16R)-6-[(2R,3S)-2,3-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-6-hydroxy-7,9,13-trimethyl-16-pentacyclo[10.8.0.02,9.04,8.013,18]icos-18-enyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 163014001
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 278.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1S,2R,4S,6R,7S,8S,9S,12R,13R,16R)-6-[(2R,3S)-2,3-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-6-hydroxy-7,9,13-trimethyl-16-pentacyclo[10.8.0.02,9.04,8.013,18]icos-18-enyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C47H78O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZDVAUIAXISUJMA-JEOSRPPHSA-N |
| Fcsp3 | 0.9574468085106383 |
| Logs | -3.194 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.501 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1S,2R,4S,6R,7S,8S,9S,12R,13R,16R)-6-[(2R,3S)-2,3-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-6-hydroxy-7,9,13-trimethyl-16-pentacyclo[10.8.0.02,9.04,8.013,18]icos-18-enyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 914.524 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 914.524 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 915.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.736068800000004 |
| Inchi | InChI=1S/C47H78O17/c1-20(21(2)19-59-42-39(56)37(54)34(51)30(17-48)62-42)15-47(58)16-24-13-29-27-8-7-25-14-26(9-11-45(25,5)28(27)10-12-46(29,6)32(24)22(47)3)61-44-41(38(55)35(52)31(18-49)63-44)64-43-40(57)36(53)33(50)23(4)60-43/h7,20-24,26-44,48-58H,8-19H2,1-6H3/t20-,21-,22+,23+,24+,26-,27-,28-,29-,30-,31-,32-,33+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43+,44-,45+,46+,47-/m1/s1 |
| Smiles | C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@]2(CC[C@@H]4[C@H]3CC=C5[C@@]4(CC[C@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)C)C[C@@]1(C[C@@H](C)[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Megistocarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Geranium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lagerstroemia Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Persea Kusanoi (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Senecio Isatideus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:cmaup_ingredients