[(1S,2S,4S,5R,7S,9S,10R,11S,12S,14S,15R,16R,19S)-10-acetyloxy-5-hydroxy-11,15-dimethyl-16-[(1S)-1-[(2R)-4-methyl-6-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-2-yl]ethyl]-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate
PubChem CID: 101489538
Connections displayed (default: 10).
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| Topological Polar Surface Area | 224.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | [(1S,2S,4S,5R,7S,9S,10R,11S,12S,14S,15R,16R,19S)-10-acetyloxy-5-hydroxy-11,15-dimethyl-16-[(1S)-1-[(2R)-4-methyl-6-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-2-yl]ethyl]-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C38H54O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QKJMGMVEODCHCQ-PKIWOSNNSA-N |
| Fcsp3 | 0.868421052631579 |
| Logs | -3.919 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.629 |
| Compound Name | [(1S,2S,4S,5R,7S,9S,10R,11S,12S,14S,15R,16R,19S)-10-acetyloxy-5-hydroxy-11,15-dimethyl-16-[(1S)-1-[(2R)-4-methyl-6-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-2-yl]ethyl]-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 750.346 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 750.346 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 750.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.364377000000002 |
| Inchi | InChI=1S/C38H54O15/c1-14-9-22(51-34(45)18(14)13-47-35-29(44)28(43)27(42)24(12-39)52-35)15(2)19-7-8-20-26-21(10-25(36(19,20)5)48-16(3)40)37(6)32(49-17(4)41)30-23(50-30)11-38(37,46)33-31(26)53-33/h15,19-33,35,39,42-44,46H,7-13H2,1-6H3/t15-,19+,20-,21-,22+,23-,24+,25-,26-,27+,28-,29+,30-,31-,32-,33-,35+,36+,37-,38-/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4([C@H]([C@@H]7[C@H](C6)O7)OC(=O)C)C)O)OC(=O)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anthriscus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cephalotaxus Oliveri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lemmaphyllum Microphyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Papaver Orientale (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pelargonium Zonale (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Tacca Chantrieri (Plant) Rel Props:Source_db:cmaup_ingredients