Basic information
- CAS
30460-34-5- Standard SMILES
CC(=O)O[C@@H]1[C@H]2CC[C@H]3[C@@](C)(O)[C@@H]4C[C@H](O)C(C)(C)[C@@]4(O)[C@H](OC(C)=O)C[C@@]13C[C@@]2(C)O- InChIKey
CLACQPZPBZLUQK-ZQSAPXNLSA-N- Molecular formula
- C24H38O8
- Average molar mass
- 454.6 g/mol
- Monoisotopic mass
- 454.25666818
Overview
Rhodojaponin IV is a diterpenoid.
Names & identifiers
- Preferred name
- Rhodojaponin IV
- IUPAC
- [(1S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-16-acetyloxy-4,6,9,14-tetrahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
- English name
- grayanotoxin III 6,14-diacetate
- Molecular formula
- C24H38O8
- Molecular weight
- 454.55
Names & synonyms
Rhodojaponin IVGrayanotoxin III 6,14-diacetate6-Acetyl-grayanotoxin I7856J6T1U36-O-Acetyl grayanotoxin 16-O-ACETYLGRAYANOTOXIN IUNII-7856J6T1U330460-34-5GRAYANOTOXANE-3,5,6,10,14,16-HEXOL, 6,14-DIACETATE, (3.BETA.,6.BETA.,14R)-7,9a-Methano-9aH-cyclopenta(b)heptalene-2,4,8,11,11a,12(1H)-hexol, dodecahydro-1,1,4,8-tetramethyl-, 6,12-diacetate, (2S,3aS,4R,4aR,7R,8R,9aS,11R,11aR,12R)-RefChem:179291GRAYANOTOXANE-3,5,6,10,14,16-HEXOL, 6,14-DIACETATE, (3BETA,6BETA,14R)-
Show more names
(14R)-Grayanotoxane-3β,5,6β,10,14,16-hexol 6,14-diacetateGrayanotoxane-3,5,6,10,14,16-hexol, 6,14-diacetate, (3β,6β,14R)- (9CI)
((1S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-16-acetyloxy-4,6,9,14-tetrahydroxy-5,5,9,14-tetramethyl-3-tetracyclo(11.2.1.01,10.04,8)hexadecanyl) acetate[(1S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-16-acetyloxy-4,6,9,14-tetrahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetateCHEBI:8833DTXSID10952788NS00093920C09180Q271081573,5,10,16-Tetrahydroxygrayanotoxane-6,14-diyl diacetate
Database identifiers
- CAS
30460-34-5- PubChem CID
- 442083
- DTXSID
DTXSID10952788- ChEBI
CHEBI:8833- UNII
- 7856J6T1U3
- Nikkaji
- J19.092F
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 134 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 827
Physicochemical properties
- FDA UNII
- 7856 J6T1U3 · 7856J6T1U3
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: Rhodojaponin IV is a diterpenoid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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