[(1S,3R,6S,16R)-15-(5,6-dimethylheptan-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 5319569
Connections displayed (default: 10).
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,3R,6S,16R)-15-(5,6-dimethylheptan-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 12.8 |
| Molecular Formula | C41H62O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HCOPZFJKHMGVNO-QFXGFJQRSA-N |
| Fcsp3 | 0.7804878048780488 |
| Logs | -3.866 |
| Rotatable Bond Count | 10.0 |
| Logd | 7.707 |
| Compound Name | [(1S,3R,6S,16R)-15-(5,6-dimethylheptan-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 618.465 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 618.465 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 618.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -11.154913266666668 |
| Inchi | InChI=1S/C41H62O4/c1-26(2)27(3)10-11-28(4)30-18-20-39(8)34-16-15-33-37(5,6)35(19-21-40(33)25-41(34,40)23-22-38(30,39)7)45-36(43)17-13-29-12-14-31(42)32(24-29)44-9/h12-14,17,24,26-28,30,33-35,42H,10-11,15-16,18-23,25H2,1-9H3/b17-13-/t27?,28?,30?,33?,34?,35-,38+,39?,40+,41-/m0/s1 |
| Smiles | CC(C)C(C)CCC(C)C1CCC2([C@@]1(CC[C@]34C2CCC5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)/C=C\C6=CC(=C(C=C6)O)OC)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cissampelos Pareira (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients