[(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-14-[(2R,4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] 2-methylbutanoate
PubChem CID: 102153486
Connections displayed (default: 10).
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| Topological Polar Surface Area | 130.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-14-[(2R,4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] 2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C35H54O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UALVMZXMXRCAJS-MUMXGKPMSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -4.838 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.461 |
| Compound Name | [(1S,3R,6S,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-14-[(2R,4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] 2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.372 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.372 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 634.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.535003400000002 |
| Inchi | InChI=1S/C35H54O10/c1-9-18(2)31(39)44-28-29-32(6)13-11-23(43-26-17-25(38)27(40-8)20(4)41-26)16-22(32)10-14-34(29)35(45-34)15-12-24(19(3)36)33(35,7)30(28)42-21(5)37/h18,20,22-30,38H,9-17H2,1-8H3/t18?,20-,22+,23+,24-,25+,26+,27-,28+,29-,30-,32+,33+,34+,35-/m1/s1 |
| Smiles | CCC(C)C(=O)O[C@H]1[C@@H]2[C@]3(CC[C@@H](C[C@@H]3CC[C@@]24[C@@]5(O4)CC[C@@H]([C@]5([C@@H]1OC(=O)C)C)C(=O)C)O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)OC)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Marsdenia Tenacissima (Plant) Rel Props:Source_db:cmaup_ingredients