methyl (2Z)-2-[(1R,2S,8S,10R,12S,13S,14S,17S,19R,20S,21R)-21-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate
PubChem CID: 70698130
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4094654, CHEBI:69782, Q27138124 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl (2Z)-2-[(1R,2S,8S,10R,12S,13S,14S,17S,19R,20S,21R)-21-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C31H34O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GQSUZVYXPAKHQW-DMAWVQMSSA-N |
| Fcsp3 | 0.6451612903225806 |
| Logs | -5.651 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.536 |
| Compound Name | methyl (2Z)-2-[(1R,2S,8S,10R,12S,13S,14S,17S,19R,20S,21R)-21-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-23-ylidene]propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 502.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.285763400000002 |
| Inchi | InChI=1S/C31H34O6/c1-11-14-7-19(14)29(4)17(11)10-18-12(2)28(35)37-31(18)21(29)9-16-15-8-20(15)30(5)23(16)24(31)22(25(32)26(30)33)13(3)27(34)36-6/h14-15,17,19-21,24,26,33H,1,7-10H2,2-6H3/b22-13-/t14-,15+,17-,19-,20+,21-,24-,26-,29+,30-,31-/m0/s1 |
| Smiles | CC1=C2C[C@H]3C(=C)[C@@H]4C[C@@H]4[C@@]3([C@H]5[C@@]2([C@@H]\6C7=C(C5)[C@H]8C[C@H]8[C@@]7([C@H](C(=O)/C6=C(/C)\C(=O)OC)O)C)OC1=O)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chloranthus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients