[(2S,3S,4S,5R,6R)-6-[(1R)-1-[6-[(2S,3S)-3-acetyloxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]ethyl]-2-[(1S)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2-hydroxy-3,5-dimethyloxan-4-yl] 3-methylbutanoate

C39H58O10 — CID 72946236

IUPAC[(2S,3S,4S,5R,6R)-6-[(1R)-1-[6-[(2S,3S)-3-acetyloxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]ethyl]-2-[(1S)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2-hydroxy-3,5-dimethyloxan-4-yl] 3-methylbutanoate
SMILESCCc1oc([C@H](C)[C@@]2(O)O[C@@H]([C@@H](C)c3oc([C@@H](C)[C@H](CC)OC(C)=O)c(C)c(=O)c3C)[C@@H](C)[C@H](OC(=O)CC(C)C)[C@@H]2C)c(C)c(=O)c1C
InChIInChI=1S/C39H58O10/c1-15-29-19(5)32(42)23(9)37(46-29)26(12)39(44)27(13)38(47-31(41)17-18(3)4)25(11)36(49-39)24(10)35-22(8)33(43)21(7)34(48-35)20(6)30(16-2)45-28(14)40/h18,20,24-27,30,36,38,44H,15-17H2,1-14H3/t20-,24-,25+,26-,27-,30-,36-,38-,39+/m0/s1
InChIKeyNXWCTUPJJSSSHW-AIODOLTDSA-N
MW686.88 g/mol
LogP7.06
Rot. Bonds12

About [(2S,3S,4S,5R,6R)-6-[(1R)-1-[6-[(2S,3S)-3-acetyloxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]ethyl]-2-[(1S)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2-hydroxy-3,5-dimethyloxan-4-yl] 3-methylbutanoate

[(2S,3S,4S,5R,6R)-6-[(1R)-1-[6-[(2S,3S)-3-acetyloxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]ethyl]-2-[(1S)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2-hydroxy-3,5-dimethyloxan-4-yl] 3-methylbutanoate (PubChem CID 72946236) has the molecular formula C39H58O10 and a molecular weight of 686.88 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-6-[(1R)-1-[6-[(2S,3S)-3-acetyloxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]ethyl]-2-[(1S)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2-hydroxy-3,5-dimethyloxan-4-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6R)-6-[(1R)-1-[6-[(2S,3S)-3-acetyloxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]ethyl]-2-[(1S)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2-hydroxy-3,5-dimethyloxan-4-yl] 3-methylbutanoate
PubChem CID72946236
Molecular FormulaC39H58O10
Molecular Weight686.88 g/mol
Exact Mass686.40
IUPAC Name[(2S,3S,4S,5R,6R)-6-[(1R)-1-[6-[(2S,3S)-3-acetyloxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]ethyl]-2-[(1S)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2-hydroxy-3,5-dimethyloxan-4-yl] 3-methylbutanoate
SMILESCCc1oc([C@H](C)[C@@]2(O)O[C@@H]([C@@H](C)c3oc([C@@H](C)[C@H](CC)OC(C)=O)c(C)c(=O)c3C)[C@@H](C)[C@H](OC(=O)CC(C)C)[C@@H]2C)c(C)c(=O)c1C
InChIInChI=1S/C39H58O10/c1-15-29-19(5)32(42)23(9)37(46-29)26(12)39(44)27(13)38(47-31(41)17-18(3)4)25(11)36(49-39)24(10)35-22(8)33(43)21(7)34(48-35)20(6)30(16-2)45-28(14)40/h18,20,24-27,30,36,38,44H,15-17H2,1-14H3/t20-,24-,25+,26-,27-,30-,36-,38-,39+/m0/s1
InChIKeyNXWCTUPJJSSSHW-AIODOLTDSA-N
XLogP7.06
TPSA142.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.88
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(2S,3S,4S,5R,6R)-6-[(1R)-1-[6-[(2S,3S)-3-acetyloxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]ethyl]-2-[(1S)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2-hydroxy-3,5-dimethyloxan-4-yl] 3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-6-[(1R)-1-[6-[(2S,3S)-3-acetyloxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]ethyl]-2-[(1S)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2-hydroxy-3,5-dimethyloxan-4-yl] 3-methylbutanoate?
The IUPAC name of [(2S,3S,4S,5R,6R)-6-[(1R)-1-[6-[(2S,3S)-3-acetyloxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]ethyl]-2-[(1S)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2-hydroxy-3,5-dimethyloxan-4-yl] 3-methylbutanoate (CID 72946236) is [(2S,3S,4S,5R,6R)-6-[(1R)-1-[6-[(2S,3S)-3-acetyloxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]ethyl]-2-[(1S)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2-hydroxy-3,5-dimethyloxan-4-yl] 3-methylbutanoate.
What is the SMILES notation for [(2S,3S,4S,5R,6R)-6-[(1R)-1-[6-[(2S,3S)-3-acetyloxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]ethyl]-2-[(1S)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2-hydroxy-3,5-dimethyloxan-4-yl] 3-methylbutanoate?
The canonical SMILES for [(2S,3S,4S,5R,6R)-6-[(1R)-1-[6-[(2S,3S)-3-acetyloxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]ethyl]-2-[(1S)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2-hydroxy-3,5-dimethyloxan-4-yl] 3-methylbutanoate is CCc1oc([C@H](C)[C@@]2(O)O[C@@H]([C@@H](C)c3oc([C@@H](C)[C@H](CC)OC(C)=O)c(C)c(=O)c3C)[C@@H](C)[C@H](OC(=O)CC(C)C)[C@@H]2C)c(C)c(=O)c1C.
What is the InChIKey of [(2S,3S,4S,5R,6R)-6-[(1R)-1-[6-[(2S,3S)-3-acetyloxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]ethyl]-2-[(1S)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2-hydroxy-3,5-dimethyloxan-4-yl] 3-methylbutanoate?
The InChIKey is NXWCTUPJJSSSHW-AIODOLTDSA-N. The full InChI is InChI=1S/C39H58O10/c1-15-29-19(5)32(42)23(9)37(46-29)26(12)39(44)27(13)38(47-31(41)17-18(3)4)25(11)36(49-39)24(10)35-22(8)33(43)21(7)34(48-35)20(6)30(16-2)45-28(14)40/h18,20,24-27,30,36,38,44H,15-17H2,1-14H3/t20-,24-,25+,26-,27-,30-,36-,38-,39+/m0/s1.
What are the key properties of [(2S,3S,4S,5R,6R)-6-[(1R)-1-[6-[(2S,3S)-3-acetyloxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]ethyl]-2-[(1S)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2-hydroxy-3,5-dimethyloxan-4-yl] 3-methylbutanoate?
[(2S,3S,4S,5R,6R)-6-[(1R)-1-[6-[(2S,3S)-3-acetyloxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]ethyl]-2-[(1S)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2-hydroxy-3,5-dimethyloxan-4-yl] 3-methylbutanoate has a molecular weight of 686.88 g/mol, XLogP of 7.06, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6R)-6-[(1R)-1-[6-[(2S,3S)-3-acetyloxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]ethyl]-2-[(1S)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2-hydroxy-3,5-dimethyloxan-4-yl] 3-methylbutanoate is sourced from PubChem (CID 72946236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).