Spiranine
Basic information
- CAS
77156-23-1- Standard SMILES
CCC(C)[C@]1(O)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](O)(C(C)C)[C@@H](C)OC(=O)[C@@H]1O)[C@H]23- InChIKey
LYCHAEUHBIADIF-CRUIESPDSA-N- Molecular formula
- C23H35NO9
- Average molar mass
- 469.5 g/mol
- Monoisotopic mass
- 469.23118169
Names & identifiers
- Preferred name
- Spiranine
- IUPAC
- (1R,4R,5R,8R,9S,19R)-4-butan-2-yl-4,5,9-trihydroxy-8-methyl-9-propan-2-yl-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione
Names & synonyms
Spiranine4758ROY4TY77156-23-1UNII-4758ROY4TY25-NORPARSONSINE, 24-ETHYL-16-HYDROXY-, (12.XI.,13.XI.,17.XI.)-7H-(1,5,10)TRIOXACYCLOTETRADECINO(7,8,9-GH)PYRROLIZINE-2,5,9(8H)-TRIONE, 3,4,11,13,15,16,16A,16B-OCTAHYDRO-3,4,8-TRIHYDROXY-7-METHYL-8-(1-METHYLETHYL)-3-(1-METHYLPROPYL)-, (16AR,16BR)-7H-(1,5,10)TRIOXACYCLOTETRADECINO(7,8,9-GH)PYRROLIZINE-2,5,9(8H)-TRIONE, 3,4,11,13,15,16,16A,16B-OCTAHYDRO-3,4,8-TRIHYDROXY-7-METHYL-8-(1-METHYLETHYL)-3-(1-METHYLPROPYL)-, (16AR,16BR)-(PARTIAL)-7H-(1,5,10)Trioxacyclotetradecino(7,8,9-gh)pyrrolizine-2,5,9(8H)-trione,3,4,11,13,15,16,16a,16b-octahydro-3,4,8-trihydroxy-7-methyl-8-(1-methylethyl)-3-(1-methylpropyl)-, (16aR,16bR)-RefChem:18474525-NORPARSONSINE, 24-ETHYL-16-HYDROXY-, (12XI,13XI,17XI)-(1R,4R,5R,8R,9S,19R)-4-butan-2-yl-4,5,9-trihydroxy-8-methyl-9-propan-2-yl-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trioneQ27259009
Database identifiers
- CAS
77156-23-1- PubChem CID
- 14845643
- UNII
- 4758ROY4TY
- Nikkaji
- J405.562D
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 143 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 3
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 827
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Related reactions
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Compound notes
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