(1R,3Z,6R,7Z,9S,11Z,13R,14S,17R,18S)-6,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,15-tetraene-2,5,20-trione
PubChem CID: 102093916
Connections displayed (default: 10).
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| Topological Polar Surface Area | 119.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,3Z,6R,7Z,9S,11Z,13R,14S,17R,18S)-6,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,15-tetraene-2,5,20-trione |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C32H36N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VUEFRYQBOMQOMV-QGODYLGVSA-N |
| Fcsp3 | 0.40625 |
| Logs | -4.184 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.456 |
| Compound Name | (1R,3Z,6R,7Z,9S,11Z,13R,14S,17R,18S)-6,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,15-tetraene-2,5,20-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.262 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 528.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.876293030769233 |
| Inchi | InChI=1S/C32H36N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-14,16-17,23,25,28-30,33,37-38H,8,15H2,1-4H3,(H,34,39)/b10-7-,13-12-,18-14-/t17-,23-,25-,28-,29+,30+,32+/m0/s1 |
| Smiles | C[C@H]/1C/C=C\[C@H]2[C@@H](C(=C([C@@H]3[C@@]2(C(=O)/C=C\C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Hookeri (Plant) Rel Props:Source_db:cmaup_ingredients