Synaptolepis factor K1
PubChem CID: 5281397
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| Compound Synonyms | Synaptolepis factor K1, Synaptolepsis factor K1, 66268-94-8, 1,6:2,6-Diepoxy-6H-benz(7,8)oxireno(5,6)azuleno(8,1-bc)oxacycloeicosin-23(9H)-one, 1,2,3,4,10,11,12,13,14,15,16,17,18,19,20,21,21a,22,23a,23b,24,24a,25a,25b-tetracosahydro-23a,24-dihydroxy-24a-(hydroxymethyl)-4,22-dimethyl-2-(1-methylethenyl)-, (1R,4Z,19R,20S,22S,23S,24R,26S,27S,28R,29R,31R,32R)-22,23-dihydroxy-24-(hydroxymethyl)-20,31-dimethyl-29-prop-1-en-2-yl-2,25,33,34-tetraoxaheptacyclo[17.12.1.13,28.13,29.01,27.022,32.024,26]tetratriacont-4-en-21-one, C09192, CHEBI:9377, Q27108368 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,4Z,19R,20S,22S,23S,24R,26S,27S,28R,29R,31R,32R)-22,23-dihydroxy-24-(hydroxymethyl)-20,31-dimethyl-29-prop-1-en-2-yl-2,25,33,34-tetraoxaheptacyclo[17.12.1.13,28.13,29.01,27.022,32.024,26]tetratriacont-4-en-21-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C36H54O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WMCDWPXXDIUVBI-VUJIPGEVSA-N |
| Fcsp3 | 0.8611111111111112 |
| Logs | -3.771 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.472 |
| Compound Name | Synaptolepis factor K1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 614.382 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 614.382 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 614.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.081084000000006 |
| Inchi | InChI=1S/C36H54O8/c1-22(2)32-20-23(3)36-26-29(32)42-34(43-32,44-36)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-25-24(4)28(38)35(40,27(25)36)31(39)33(21-37)30(26)41-33/h17,19,23-27,29-31,37,39-40H,1,5-16,18,20-21H2,2-4H3/b19-17-/t23-,24+,25+,26-,27-,29-,30+,31-,32-,33+,34?,35-,36-/m1/s1 |
| Smiles | C[C@@H]1C[C@]2([C@H]3[C@H]4[C@@]15[C@@H]6[C@@H](CCCCCCCCCCCCC/C=C\C(O3)(O2)O5)[C@@H](C(=O)[C@]6([C@@H]([C@@]7([C@H]4O7)CO)O)O)C)C(=C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Symphytum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Symphytum Orientale (Plant) Rel Props:Source_db:cmaup_ingredients