methyl (1S,2R,3S,4R,5R,6S,8R,11R,12R,15S,16S,21R,22R,23R,24S)-3,4,23,24-tetraacetyloxy-22-(acetyloxymethyl)-11-hydroxy-2,5,15,21-tetramethyl-9,19-dimethylidene-7,20-dioxahexacyclo[13.9.0.02,12.05,11.06,8.016,22]tetracos-17-ene-6-carboxylate
PubChem CID: 101470671
Connections displayed (default: 10).
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| Topological Polar Surface Area | 200.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1800.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | methyl (1S,2R,3S,4R,5R,6S,8R,11R,12R,15S,16S,21R,22R,23R,24S)-3,4,23,24-tetraacetyloxy-22-(acetyloxymethyl)-11-hydroxy-2,5,15,21-tetramethyl-9,19-dimethylidene-7,20-dioxahexacyclo[13.9.0.02,12.05,11.06,8.016,22]tetracos-17-ene-6-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C41H54O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PGUFYOHQERCXID-BGKFFRIMSA-N |
| Fcsp3 | 0.7073170731707317 |
| Logs | -4.645 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.37 |
| Compound Name | methyl (1S,2R,3S,4R,5R,6S,8R,11R,12R,15S,16S,21R,22R,23R,24S)-3,4,23,24-tetraacetyloxy-22-(acetyloxymethyl)-11-hydroxy-2,5,15,21-tetramethyl-9,19-dimethylidene-7,20-dioxahexacyclo[13.9.0.02,12.05,11.06,8.016,22]tetracos-17-ene-6-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 786.346 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 786.346 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 786.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.9710816000000015 |
| Inchi | InChI=1S/C41H54O15/c1-19-17-40(48)28-15-16-36(9)27-14-13-20(2)51-21(3)39(27,18-50-22(4)42)32(53-24(6)44)29(52-23(5)43)30(36)37(28,10)33(54-25(7)45)34(55-26(8)46)38(40,11)41(31(19)56-41)35(47)49-12/h13-14,21,27-34,48H,1-2,15-18H2,3-12H3/t21-,27+,28-,29+,30+,31-,32+,33-,34+,36+,37+,38-,39-,40-,41+/m1/s1 |
| Smiles | C[C@@H]1[C@@]2([C@@H](C=CC(=C)O1)[C@@]3(CC[C@@H]4[C@@]([C@H]3[C@@H]([C@@H]2OC(=O)C)OC(=O)C)([C@@H]([C@@H]([C@@]5([C@]4(CC(=C)[C@@H]6[C@]5(O6)C(=O)OC)O)C)OC(=O)C)OC(=O)C)C)C)COC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients