methyl (1R,2S,3R,6R,13S,15R,17S)-3-acetyloxy-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
PubChem CID: 23304268
Connections displayed (default: 10).
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| Topological Polar Surface Area | 245.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | methyl (1R,2S,3R,6R,13S,15R,17S)-3-acetyloxy-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -2.4 |
| Is Pains | False |
| Molecular Formula | C29H38O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QVXFIBXCQCYPLP-QZWMUESOSA-N |
| Fcsp3 | 0.7931034482758621 |
| Rotatable Bond Count | 7.0 |
| Compound Name | methyl (1R,2S,3R,6R,13S,15R,17S)-3-acetyloxy-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 642.216 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 642.216 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 642.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8816634000000032 |
| Inchi | InChI=1S/C29H38O16/c1-9-11-5-14-28-8-41-29(26(39)40-4,22(28)20(24(38)44-14)42-10(2)31)23(37)18(36)21(28)27(11,3)6-12(32)19(9)45-25-17(35)16(34)15(33)13(7-30)43-25/h11,13-18,20-23,25,30,33-37H,5-8H2,1-4H3/t11?,13-,14-,15-,16-,17-,18-,20-,21?,22-,23?,25+,27+,28-,29+/m1/s1 |
| Smiles | CC1=C(C(=O)C[C@]2(C1C[C@@H]3[C@]45C2[C@H](C([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@@H]([C@@H]([C@H](O6)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients