Nardostachin
Basic information
- CAS
114687-82-0- Standard SMILES
CC(C)CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12- InChIKey
XNBHVNRFMHXLMZ-ODLFONTESA-N- Molecular formula
- C20H32O6
- Average molar mass
- 368.5 g/mol
- Monoisotopic mass
- 368.21988874
Overview
Nardostachin has been reported in Valeriana microphylla, Nardostachys jatamansi, and Patrinia saniculifolia with data available.
Names & identifiers
- Preferred name
- Nardostachin
- IUPAC
- [(1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-(3-methylbutanoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
- English name
- nardostachin
- Molecular formula
- C20H32O6
- Molecular weight
- 368.46
Names & synonyms
Nardostachin114687-82-0Nardostachin, (-)-EGX9ZFG846DTXSID80150830[(1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-(3-methylbutanoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl]methyl 3-methylbutanoateButanoic acid, 3-methyl-, (1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-1-(3-methyl-1-oxobutoxy)cyclopenta(c)pyran-4-yl)methyl ester, (1S-(1alpha,4aalpha,6alpha,7alpha,7aalpha))-((1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-(3-methylbutanoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta(c)pyran-4-yl)methyl 3-methylbutanoateButanoic acid, 3-methyl-, [1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-1-(3-methyl-1-oxobutoxy)cyclopenta[c]pyran-4-yl]methyl ester, [1S-(1alpha,4aalpha,6alpha,7alpha,7aalpha)]-RefChem:164846DTXCID5073321(-)-Nardostachin
Show more names
SCHEMBL31511319[(1S,4aS,6S,7R,7aS)-1,4a,5,6,7,7a-Hexahydro-6-hydroxy-7-methyl-1-(3-methyl-1-oxobutoxy)cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate{(1S,4aS,6S,7R,7aS)-6-Hydroxy-7-methyl-1-[(3-methylbutanoyl)oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl}methyl 3-methylbutanoateButanoic acid, 3-methyl-, [(1S,4aS,6S,7R,7aS)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-1-(3-methyl-1-oxobutoxy)cyclopenta[c]pyran-4-yl]methyl ester
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 82.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 538
Physicochemical properties
- Boiling point
- 464.1 · 464.1±45.0 °C(Predicted)
- Density
- 1.12 · 1.12±0.1 g/cm3(Predicted)
- pka
- 14.38 · 14.38±0.70(Predicted)
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Compound notes
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