[(1R,2R,3S,8R,11R,12R,14R,16S,17R,18R,19S)-3,19-diacetyloxy-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-5,10-dioxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-18-yl] (2R)-2-methylbutanoate
PubChem CID: 163069929
Connections displayed (default: 10).
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| Topological Polar Surface Area | 148.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2R,3S,8R,11R,12R,14R,16S,17R,18R,19S)-3,19-diacetyloxy-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-5,10-dioxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-18-yl] (2R)-2-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C35H46O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZZKHLLRHIFTRHS-DROYTSBBSA-N |
| Fcsp3 | 0.7428571428571429 |
| Logs | -4.304 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.453 |
| Compound Name | [(1R,2R,3S,8R,11R,12R,14R,16S,17R,18R,19S)-3,19-diacetyloxy-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-5,10-dioxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-18-yl] (2R)-2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 642.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 642.304 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 642.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.623535182608697 |
| Inchi | InChI=1S/C35H46O11/c1-10-17(2)30(40)44-29-27(43-19(4)37)28-32(7)22(31(5,6)46-26(39)15-24(32)42-18(3)36)14-23(38)34(28,9)35-25(45-35)13-21(33(29,35)8)20-11-12-41-16-20/h11-12,16-17,21-22,24-25,27-29H,10,13-15H2,1-9H3/t17-,21+,22+,24+,25-,27+,28-,29+,32-,33-,34-,35-/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)O[C@H]1[C@H]([C@@H]2[C@@]3([C@@H](CC(=O)[C@]2([C@]45[C@@]1([C@@H](C[C@H]4O5)C6=COC=C6)C)C)C(OC(=O)C[C@@H]3OC(=O)C)(C)C)C)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pulsatilla Cernua (Plant) Rel Props:Source_db:cmaup_ingredients