4:1A,6B.Heteratisane
Basic information
- CAS
3328-84-5- Standard SMILES
CCN1C[C@]2(C)CC[C@H](OC)[C@]34C1[C@H]([C@@H](O)[C@H]23)[C@@]1(O)CC[C@@H]2C[C@@H]4[C@@H]1C(=O)O2- InChIKey
YPSAOPXJHSESSR-ATENDURSSA-N- Molecular formula
- C22H33NO5
- Average molar mass
- 391.5 g/mol
- Monoisotopic mass
- 391.23587315
Overview
4:1A,6B.Heteratisane has been reported in Aconitum seravschanicum with data available.
Names & identifiers
- Preferred name
- 4:1A,6B.Heteratisane
- IUPAC
- (1S,2R,3S,6R,9S,10R,14R,17S,18R,19S)-12-ethyl-9,19-dihydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-one
Names & synonyms
NSC2956544:1A,6B.Heteratisaneethyl-dihydroxy-methoxy-methyl-[?]one(1S,2R,3S,6R,9S,10R,14R,17S,18R,19S)-12-Ethyl-9,19-dihydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-one8H-13,3,6a-Ethanylylidene-7,10-methanooxepino[3,4-i]-1-benzazocin-8-one, 1-ethyltetradecahydro-12a,14-dihydroxy-6-methoxy-3-methyl-, (3R,6S,6aS,7R,7aS,10S,12aS,13R,13aR,14S,15R)-
Database identifiers
- CAS
3328-84-5- PubChem CID
- 441735
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 79.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 730
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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