Sciadenine
Basic information
- CAS
59043-23-1- Standard SMILES
COc1cc2c3c(c1O)Oc1ccc(cc1)CC1c4c(cc(OC)c(OC)c4Oc4ccc(cc4)CC3N(C)CC2)CCN1C- InChIKey
KTAONUHTYCZKBS-UHFFFAOYSA-N- Molecular formula
- C37H40N2O6
- Average molar mass
- 608.7 g/mol
- Monoisotopic mass
- 608.288637
Names & identifiers
- Preferred name
- Sciadenine
- IUPAC
- 5,19,20-trimethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(30),3(36),4,6,13(35),14,16(34),18(33),19,21,28,31-dodecaen-4-ol
- English name
- (1S)-21-Norcycleanine
- Molecular formula
- C37H40N2O6
- Molecular weight
- 608.72
Names & synonyms
NSC27641359043-23-1SCIADENINEKTAONUHTYCZKBS-UHFFFAOYSA-DTXSID30313751NSC-2764131~6~,5~6~,5~7~-Trimethoxy-1~2~,5~2~-dimethyl-1~1~,1~2~,1~3~,1~4~,5~1~,5~2~,5~3~,5~4~-octahydro-4,8-dioxa-1(1,8),5(8,1)-diisoquinolina-3,7(1,4)-dibenzenacyclooctaphan-1~7~-olInChI=1/C37H40N2O6/c1-38-16-14-24-20-30(41-3)34(40)36-32(24)28(38)18-22-8-12-27(13-9-22)45-37-33-25(21-31(42-4)35(37)43-5)15-17-39(2)29(33)19-23-6-10-26(44-36)11-7-23/h6-13,20-21,28-29,40H,14-19H2,1-5H3(1S)-21-Norcycleanine8,11:20,23-Dietheno-1H,12H-[1,10]dioxacyclooctadecino[2,3,4-ij:11,12,13-i'j']diisoquinolin-6-ol, 2,3,12a,13,14,15,24,24a-octahydro-5,17,18-trimethoxy-1,13-dimethyl-, (12aR,24aS)- (9CI)
Database identifiers
- CAS
59043-23-1- PubChem CID
- 321895
- DTXSID
DTXSID30313751
Properties
Computed structural properties
- XLogP
- 6.3
- Topological polar surface area
- 72.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 3
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 955
Physicochemical properties
- Boiling point
- 690.1 · 690.1±55.0 °C(Predicted)
- Density
- 1.204 · 1.204±0.06 g/cm3(Predicted)
- pka
- 9.4 · 9.40±0.20(Predicted)
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