Bryophyllin A
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Basic information
- CAS
105608-32-0- Standard SMILES
C[C@@]12O[C@H]3C[C@@H](O1)[C@]1(C=O)[C@H]4[C@H](O)C[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]5(O)[C@@H]4CC[C@@]1(C3)O2- InChIKey
BMRNQSAXDJQXEL-BGJAGFQLSA-N- Molecular formula
- C26H32O8
- Average molar mass
- 472.5 g/mol
- Monoisotopic mass
- 472.20971797
Overview
(1S,4R,5S,8R,9R,11R,12S,13R,14R,16R,18S)-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.1¹⁴,¹⁸.0¹,¹³.0⁴,¹².0⁵,⁹]henicosane-13-carbaldehyde has been reported in Kalanchoe delagoensis, Kalanchoe laciniata, and other organisms with data available.
Names & identifiers
- Preferred name
- Bryophyllin A
- IUPAC
- (1S,4R,5S,8R,9R,11R,12S,13R,14R,16R,18S)-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde
- English name
- bryophyllin A
- Molecular formula
- C26H32O8
- Molecular weight
- 472.52748
Names & synonyms
Bryophyllin ABryophyllin-A105608-32-0DTXSID801317555(1S,4R,5S,8R,9R,11R,12S,13R,14R,16R,18S)-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde(1S,4R,5S,8R,9R,11R,12S,13R,14R,16R,18S)-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo(14.3.1.114,18.01,13.04,12.05,9)henicosane-13-carbaldehydeRefChem:121768DTXCID701747363Bryotoxin CCHEMBL521354SCHEMBL29380535(1S,4R,5S,8R,9R,11R,12S,13R,14R,16R,18S)-5,11-Dihydroxy-9,16-dimethyl-8-(2-oxo-2H-pyran-5-yl)-15,17,20-trioxahexacyclo[14.3.1.1~14,18~.0~1,13~.0~4,12~.0~5,9~]henicosane-13-carbaldehyde
Show more names
1β,3β,5-[(R)-Ethylidynetris(oxy)]-11α,14-dihydroxy-19-oxo-5β-bufa-20,22-dienolide
Bufa-20,22-dienolide, 1,3,5-(ethylidynetris(oxy))-11,14-dihydroxy-19-oxo-, (1beta(R),3beta,5beta,11alpha)-
Properties
Computed structural propertiesFilling in
- XLogP
- 0.6
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 2
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 1,040
Related reactions
0 records
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Compound notes
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