3-[(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoyl]oxypropyl 3,5,6-trimethylpyrazine-2-carboxylate

C34H50N2O9 — CID 172676484

IUPAC3-[(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoyl]oxypropyl 3,5,6-trimethylpyrazine-2-carboxylate
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)OCCCOC(=O)c3nc(C)c(C)nc3C)C21
InChIInChI=1S/C34H50N2O9/c1-7-19(2)33(41)45-29-17-26(38)15-24-10-9-20(3)28(31(24)29)12-11-25(37)16-27(39)18-30(40)43-13-8-14-44-34(42)32-23(6)35-21(4)22(5)36-32/h9-10,15,19-20,25-29,31,37-39H,7-8,11-14,16-18H2,1-6H3/t19-,20-,25+,26+,27+,28-,29-,31?/m0/s1
InChIKeyLMFSBTHTQVOFKU-UOMYRAAPSA-N
MW630.78 g/mol
LogP3.86
Rot. Bonds15

About 3-[(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoyl]oxypropyl 3,5,6-trimethylpyrazine-2-carboxylate

3-[(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoyl]oxypropyl 3,5,6-trimethylpyrazine-2-carboxylate (PubChem CID 172676484) has the molecular formula C34H50N2O9 and a molecular weight of 630.78 g/mol. Its IUPAC name is 3-[(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoyl]oxypropyl 3,5,6-trimethylpyrazine-2-carboxylate.

Molecular Properties

Compound Name3-[(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoyl]oxypropyl 3,5,6-trimethylpyrazine-2-carboxylate
PubChem CID172676484
Molecular FormulaC34H50N2O9
Molecular Weight630.78 g/mol
Exact Mass630.35
IUPAC Name3-[(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoyl]oxypropyl 3,5,6-trimethylpyrazine-2-carboxylate
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)OCCCOC(=O)c3nc(C)c(C)nc3C)C21
InChIInChI=1S/C34H50N2O9/c1-7-19(2)33(41)45-29-17-26(38)15-24-10-9-20(3)28(31(24)29)12-11-25(37)16-27(39)18-30(40)43-13-8-14-44-34(42)32-23(6)35-21(4)22(5)36-32/h9-10,15,19-20,25-29,31,37-39H,7-8,11-14,16-18H2,1-6H3/t19-,20-,25+,26+,27+,28-,29-,31?/m0/s1
InChIKeyLMFSBTHTQVOFKU-UOMYRAAPSA-N
XLogP3.86
TPSA165.37 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.78
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoyl]oxypropyl 3,5,6-trimethylpyrazine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoyl]oxypropyl 3,5,6-trimethylpyrazine-2-carboxylate?
The IUPAC name of 3-[(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoyl]oxypropyl 3,5,6-trimethylpyrazine-2-carboxylate (CID 172676484) is 3-[(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoyl]oxypropyl 3,5,6-trimethylpyrazine-2-carboxylate.
What is the SMILES notation for 3-[(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoyl]oxypropyl 3,5,6-trimethylpyrazine-2-carboxylate?
The canonical SMILES for 3-[(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoyl]oxypropyl 3,5,6-trimethylpyrazine-2-carboxylate is CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)OCCCOC(=O)c3nc(C)c(C)nc3C)C21.
What is the InChIKey of 3-[(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoyl]oxypropyl 3,5,6-trimethylpyrazine-2-carboxylate?
The InChIKey is LMFSBTHTQVOFKU-UOMYRAAPSA-N. The full InChI is InChI=1S/C34H50N2O9/c1-7-19(2)33(41)45-29-17-26(38)15-24-10-9-20(3)28(31(24)29)12-11-25(37)16-27(39)18-30(40)43-13-8-14-44-34(42)32-23(6)35-21(4)22(5)36-32/h9-10,15,19-20,25-29,31,37-39H,7-8,11-14,16-18H2,1-6H3/t19-,20-,25+,26+,27+,28-,29-,31?/m0/s1.
What are the key properties of 3-[(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoyl]oxypropyl 3,5,6-trimethylpyrazine-2-carboxylate?
3-[(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoyl]oxypropyl 3,5,6-trimethylpyrazine-2-carboxylate has a molecular weight of 630.78 g/mol, XLogP of 3.86, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6S,8S)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoyl]oxypropyl 3,5,6-trimethylpyrazine-2-carboxylate is sourced from PubChem (CID 172676484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).