[(6aS)-11-hydroxy-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-yl]-[(12S)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.03,7.016,23.018,22]tricosa-1(23),2(10),3(7),8,16,18(22)-hexaen-13-yl]methanone
PubChem CID: 101702543
Connections displayed (default: 10).
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| Topological Polar Surface Area | 108.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(6aS)-11-hydroxy-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-yl]-[(12S)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.03,7.016,23.018,22]tricosa-1(23),2(10),3(7),8,16,18(22)-hexaen-13-yl]methanone |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C38H34N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PHVBFZJZMMIZFE-GOTSBHOMSA-N |
| Fcsp3 | 0.3421052631578947 |
| Logs | -7.367 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.847 |
| Compound Name | [(6aS)-11-hydroxy-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-yl]-[(12S)-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.03,7.016,23.018,22]tricosa-1(23),2(10),3(7),8,16,18(22)-hexaen-13-yl]methanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 662.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 662.226 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 662.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.364257979591838 |
| Inchi | InChI=1S/C38H34N2O9/c1-43-24-6-4-18-12-22-28-20(14-26(44-2)35(45-3)32(28)30(18)34(24)41)8-10-39(22)38(42)40-11-9-21-15-27-37(49-17-47-27)33-29(21)23(40)13-19-5-7-25-36(31(19)33)48-16-46-25/h4-7,14-15,22-23,41H,8-13,16-17H2,1-3H3/t22-,23-/m0/s1 |
| Smiles | COC1=C(C2=C(C[C@H]3C4=C2C(=C(C=C4CCN3C(=O)N5CCC6=CC7=C(C8=C6[C@@H]5CC9=C8C2=C(C=C9)OCO2)OCO7)OC)OC)C=C1)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hernandia Nymphaeifolia (Plant) Rel Props:Source_db:cmaup_ingredients