CID 101609540
PubChem CID: 101609540
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| Compound Synonyms | Chelidimerine, AKOS040761482, CS-0148949 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 97.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2C3CC4CCCC4CC3CCC2C2CCC3CCCC3C12)CC1CC2C3CC4CCCC4CC3CCC2C2CCC3CCCC3C12 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | O=CC[C@@H]ccOCOc5ccc9-ccN%13C))cccOCOc5cc9cc%13))))))))))))))))))))))))C[C@H]ccOCOc5ccc9-ccN%13C))cccOCOc5cc9cc%13 |
| Heavy Atom Count | 54.0 |
| Classyfire Class | Benzophenanthridine alkaloids |
| Scaffold Graph Node Level | OC(CC1NC2C3CC4OCOC4CC3CCC2C2CCC3OCOC3C12)CC1NC2C3CC4OCOC4CC3CCC2C2CCC3OCOC3C12 |
| Classyfire Subclass | Dihydrobenzophenanthridine alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1-[(23S)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl]-3-[(23R)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl]propan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 7.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C43H32N2O9 |
| Scaffold Graph Node Bond Level | O=C(CC1Nc2c(ccc3cc4c(cc23)OCO4)-c2ccc3c(c21)OCO3)CC1Nc2c(ccc3cc4c(cc23)OCO4)-c2ccc3c(c21)OCO3 |
| Inchi Key | NIQFOSSBJJDEES-QRRGNZNSSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | chelidimerine |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, c1cOCO1, cN(C)C |
| Compound Name | CID 101609540 |
| Exact Mass | 720.211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 720.211 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 720.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C43H32N2O9/c1-44-30(38-24(7-9-32-42(38)53-19-47-32)26-5-3-21-11-34-36(51-17-49-34)15-28(21)40(26)44)13-23(46)14-31-39-25(8-10-33-43(39)54-20-48-33)27-6-4-22-12-35-37(52-18-50-35)16-29(22)41(27)45(31)2/h3-12,15-16,30-31H,13-14,17-20H2,1-2H3/t30-,31+ |
| Smiles | CN1[C@@H](C2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6)CC(=O)C[C@H]7C8=C(C=CC9=C8OCO9)C1=C(N7C)C2=CC3=C(C=C2C=C1)OCO3 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Flabellata (Plant) Rel Props:Reference:ISBN:9788185042145