Basic information
- CAS
31520-97-5- Standard SMILES
COc1c(O)ccc2c1-c1c3c(cc4c1C(C2)NCC4)OCO3- InChIKey
CFUKKPQRQGCLAT-UHFFFAOYSA-N- Molecular formula
- C18H17NO4
- Average molar mass
- 311.3 g/mol
- Monoisotopic mass
- 311.11575802
Overview
(S)-Nandigerine is an isoquinoline alkaloid.
Names & identifiers
- Preferred name
- (S)-Nandigerine
- IUPAC
- 18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-17-ol
Names & synonyms
(S)-Nandigerine(+)-NandigerineNandigerine18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1(20),2(6),7,14,16,18-hexaen-17-ol18-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-17-ol18-methoxy-3,5-dioxa-11-azapentacyclo(10.7.1.0^(2,6).0^(8,20).0^(14,19))icosa-1(20),2(6),7,14,16,18-hexaen-17-ol18-methoxy-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1(20),2(6),7,14(19),15,17-hexaen-17-olRefChem:70501HernangerineSCHEMBL32690149SCHEMBL41949475CHEBI:174972
Database identifiers
- CAS
31520-97-5- PubChem CID
- 422682
- ChEBI
CHEBI:174972
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 60 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 460
Experimental & physicochemical properties
Melting Point176 - 177 °C
Physical DescriptionSolid
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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