[(1R,4aS,7E,9R,11aR)-1-acetyloxy-4-[(1S,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] 3-oxobutanoate
PubChem CID: 163079085
Connections displayed (default: 10).
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| Topological Polar Surface Area | 132.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,4aS,7E,9R,11aR)-1-acetyloxy-4-[(1S,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] 3-oxobutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C30H40O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SCYKWQPQSLLVHA-NJTIVEHCSA-N |
| Fcsp3 | 0.5666666666666667 |
| Logs | -3.773 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.36 |
| Compound Name | [(1R,4aS,7E,9R,11aR)-1-acetyloxy-4-[(1S,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] 3-oxobutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 560.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.379468000000001 |
| Inchi | InChI=1S/C30H40O10/c1-16(2)11-26(37-20(6)32)29(38-21(7)33)25-15-36-30(39-22(8)34)28-18(4)13-23(40-27(35)14-19(5)31)12-17(3)9-10-24(25)28/h11-12,15,23-24,26,28-30H,4,9-10,13-14H2,1-3,5-8H3/b17-12+/t23-,24+,26-,28-,29-,30+/m0/s1 |
| Smiles | C/C/1=C\[C@@H](CC(=C)[C@H]2[C@H](CC1)C(=CO[C@@H]2OC(=O)C)[C@@H]([C@H](C=C(C)C)OC(=O)C)OC(=O)C)OC(=O)CC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picea Glehnii (Plant) Rel Props:Source_db:cmaup_ingredients