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Cevane-3-beta,4-beta,7-alpha,14,15-alpha,16-beta,20-heptol, 4,9-epoxy-, 15-((+)-2-hydroxy-2-methylbutyrate) 3-((-)-2-methylbutyrate)

HCID 45690
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
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Basic information

CAS
63951-45-1
Standard SMILES
CCC(C)C(=O)O[C@H]1CC[C@@]2(C)C3C[C@@H](O)C4[C@@]5(O)C(C[C@@]42O[C@@]31O)C1CN2C[C@@H](C)CC[C@H]2[C@@](C)(O)C1[C@@H](O)C5OC(=O)C(C)(O)CC
InChIKey
SGYGAUUUPXBOSA-PTSVTHRZSA-N
Molecular formula
C37H59NO11
Average molar mass
693.9 g/mol
Monoisotopic mass
693.4088117

Names & identifiers

Preferred name
Cevane-3-beta,4-beta,7-alpha,14,15-alpha,16-beta,20-heptol, 4,9-epoxy-, 15-((+)-2-hydroxy-2-methylbutyrate) 3-((-)-2-methylbutyrate)
IUPAC
[(6S,9S,10S,12R,14S,16R,19S,22S,23S,25R)-10,12,14,16,23-pentahydroxy-6,10,19-trimethyl-22-(2-methylbutanoyloxy)-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-13-yl] 2-hydroxy-2-methylbutanoate
English name
4α,9-Epoxycevane-3β,4β,7α,14,15α,16β,20-heptol 3-[(R)-2-methylbutanoate]15-[(S)-2-hydroxy-2-methylbutanoate]
Molecular formula
C37H59NO11
Molecular weight
693.87

Names & synonyms

O-Deacetylgerminaline63951-45-1Cevane-3-beta,4-beta,7-alpha,14,15-alpha,16-beta,20-heptol, 4,9-epoxy-, 15-((+)-2-hydroxy-2-methylbutyrate) 3-((-)-2-methylbutyrate)RefChem:333640Germerin [German]DTXSID40981329NS00094309(5xi,8xi,12xi,13xi,17xi)-4alpha,7alpha,14,16beta,20-Pentahydroxy-3beta-[(2-methylbutanoyl)oxy]-4,9-epoxycevan-15-yl 2-hydroxy-2-methylbutanoate4,7,14,16,20-Pentahydroxy-3-[(2-methylbutanoyl)oxy]-4,9-epoxycevan-15-yl 2-hydroxy-2-methylbutanoate4α,9-Epoxycevane-3β,4β,7α,14,15α,16β,20-heptol 3-[(R)-2-methylbutanoate]15-[(S)-2-hydroxy-2-methylbutanoate]Cevane-3,4,7,14,15,16,20-heptol, 4,9-epoxy-, 15-(2-hydroxy-2-methylbutanoate) 3-(2-methylbutanoate), [3β(R),4α,7α,15α(S),16β]- (9CI)

Database identifiers

CAS
63951-45-1
PubChem CID
45690
DTXSID
DTXSID40981329

Properties

Computed structural properties

XLogP
2
Topological polar surface area
186 Ų
Hydrogen bond donors
6
Hydrogen bond acceptors
12
Rotatable bonds
8
Heavy atoms
49
Formal charge
0
Complexity
1,370

Physicochemical properties

Boiling point
699.94 °C · 699.94°C (rough estimate)
Density
1.1487 · 1.1487 (rough estimate)
refractive index
1.535 · 1.5350 (estimate)
pka
11.36 · 11.36±0.70(Predicted)

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Compound notes

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