[(3R,4R,6R)-2,3-dihydroxy-6-[(1R,3R,6S,8R,12R,13R,15R,16R)-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]-2-methylheptan-4-yl] acetate
PubChem CID: 54672377
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| Compound Synonyms | CHEMBL4207574, BDBM50456396 |
|---|---|
| Topological Polar Surface Area | 183.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(3R,4R,6R)-2,3-dihydroxy-6-[(1R,3R,6S,8R,12R,13R,15R,16R)-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]-2-methylheptan-4-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Target Id | NPT862 |
| Xlogp | 2.4 |
| Is Pains | False |
| Molecular Formula | C37H58O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HMBXWIISEWSWQK-QMIZWMDOSA-N |
| Fcsp3 | 0.8918918918918919 |
| Rotatable Bond Count | 9.0 |
| Compound Name | [(3R,4R,6R)-2,3-dihydroxy-6-[(1R,3R,6S,8R,12R,13R,15R,16R)-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]-2-methylheptan-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 678.398 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 678.398 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 678.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.979532000000004 |
| Inchi | InChI=1S/C37H58O11/c1-18(15-21(47-19(2)38)29(43)33(5,6)45)25-27(41)30(44)35(8)23-10-9-22-32(3,4)24(48-31-28(42)26(40)20(39)16-46-31)11-12-36(22)17-37(23,36)14-13-34(25,35)7/h10,18,20-22,24-26,28-31,39-40,42-45H,9,11-17H2,1-8H3/t18-,20-,21-,22+,24+,25+,26+,28-,29-,30+,31+,34-,35-,36-,37+/m1/s1 |
| Smiles | C[C@H](C[C@H]([C@H](C(C)(C)O)O)OC(=O)C)[C@H]1C(=O)[C@@H]([C@@]2([C@@]1(CC[C@]34C2=CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients