[(3S,9S,13R)-9-ethyl-4,4,13,14-tetramethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,8,10,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 5316235
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 | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3S,9S,13R)-9-ethyl-4,4,13,14-tetramethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,8,10,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 13.4 |
| Molecular Formula | C41H64O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WRKOZNOTRZNUPK-HJSCNZPOSA-N |
| Fcsp3 | 0.7804878048780488 |
| Logs | -7.461 |
| Rotatable Bond Count | 11.0 |
| Logd | 6.634 |
| Compound Name | [(3S,9S,13R)-9-ethyl-4,4,13,14-tetramethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,8,10,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 620.48 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 620.48 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 620.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -11.510912466666667 |
| Inchi | InChI=1S/C41H64O4/c1-10-41-25-24-39(7)30(28(4)13-11-12-27(2)3)22-23-40(39,8)35(41)19-16-31-32(41)17-20-36(38(31,5)6)45-37(43)21-15-29-14-18-33(42)34(26-29)44-9/h14-15,18,21,26-28,30-32,35-36,42H,10-13,16-17,19-20,22-25H2,1-9H3/b21-15+/t28?,30?,31?,32?,35?,36-,39+,40?,41-/m0/s1 |
| Smiles | CC[C@@]12CC[C@@]3(C(CCC3(C1CCC4C2CC[C@@H](C4(C)C)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)C)C(C)CCCC(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients