[(1R,2S,3R,4R,4aS,8aR)-2-(2-acetyloxy-3-methylbutanoyl)oxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate

C33H43NO9 — CID 54753620

IUPAC[(1R,2S,3R,4R,4aS,8aR)-2-(2-acetyloxy-3-methylbutanoyl)oxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate
SMILESCC(=O)OC(C(=O)O[C@H]1[C@H](OC(=O)c2cccnc2)[C@@]2(C)C(C)=CCC[C@@H]2[C@@](C)(CCC2=CC(=O)OC2)[C@@]1(C)O)C(C)C
InChIInChI=1S/C33H43NO9/c1-19(2)26(41-21(4)35)30(38)43-28-27(42-29(37)23-11-9-15-34-17-23)32(6)20(3)10-8-12-24(32)31(5,33(28,7)39)14-13-22-16-25(36)40-18-22/h9-11,15-17,19,24,26-28,39H,8,12-14,18H2,1-7H3/t24-,26?,27+,28+,31-,32+,33+/m1/s1
InChIKeyFUNRIWWSJPNCOM-FUVXGNOYSA-N
MW597.71 g/mol
LogP4.50
Rot. Bonds9

About [(1R,2S,3R,4R,4aS,8aR)-2-(2-acetyloxy-3-methylbutanoyl)oxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate

[(1R,2S,3R,4R,4aS,8aR)-2-(2-acetyloxy-3-methylbutanoyl)oxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate (PubChem CID 54753620) has the molecular formula C33H43NO9 and a molecular weight of 597.71 g/mol. Its IUPAC name is [(1R,2S,3R,4R,4aS,8aR)-2-(2-acetyloxy-3-methylbutanoyl)oxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1R,2S,3R,4R,4aS,8aR)-2-(2-acetyloxy-3-methylbutanoyl)oxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate
PubChem CID54753620
Molecular FormulaC33H43NO9
Molecular Weight597.71 g/mol
Exact Mass597.29
IUPAC Name[(1R,2S,3R,4R,4aS,8aR)-2-(2-acetyloxy-3-methylbutanoyl)oxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate
SMILESCC(=O)OC(C(=O)O[C@H]1[C@H](OC(=O)c2cccnc2)[C@@]2(C)C(C)=CCC[C@@H]2[C@@](C)(CCC2=CC(=O)OC2)[C@@]1(C)O)C(C)C
InChIInChI=1S/C33H43NO9/c1-19(2)26(41-21(4)35)30(38)43-28-27(42-29(37)23-11-9-15-34-17-23)32(6)20(3)10-8-12-24(32)31(5,33(28,7)39)14-13-22-16-25(36)40-18-22/h9-11,15-17,19,24,26-28,39H,8,12-14,18H2,1-7H3/t24-,26?,27+,28+,31-,32+,33+/m1/s1
InChIKeyFUNRIWWSJPNCOM-FUVXGNOYSA-N
XLogP4.50
TPSA138.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.71
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R,2S,3R,4R,4aS,8aR)-2-(2-acetyloxy-3-methylbutanoyl)oxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate with MolForge

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Related Compounds

[(1R,2S,3R,4S,4aS,8aR)-1-acetyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate
CID 102296354
[3-hydroxy-3,4,8,8a-tetramethyl-2-(2-methylpropanoyloxy)-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate
CID 162949652
[(1R,2S,3R,4R,4aS,8aR)-1-acetyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate
CID 163008715
[(1R,2S,3R,4S,4aS,8aR)-2-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate
CID 91895317
[(3R,4S,8aR)-2-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate
CID 146160132
[(3R,4S,8aR)-4-[1-acetyloxy-2-(4-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-2,3-dihydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate
CID 146156658
[(1R,2S,3R,4R,4aS,8aR)-2-benzoyloxy-3-hydroxy-3,4,8a-trimethyl-8-methylidene-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,4a,5,6,7-hexahydronaphthalen-1-yl] benzoate
CID 102247117
[(1R,3R,4aS,5R,6S,6aS,10aR,10bR)-1,5-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-6-yl] pyridine-3-carboxylate
CID 162853612
[(1R,3R,4aS,5R,6S,6aS,10aR,10bR)-4a,6a,7,10b-tetramethyl-2'-oxo-5,6-bis(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate
CID 162936798
[(1R,2S,3R,4R,4aS,8aR)-2-acetyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] acetate
CID 122177464
[(1R,3R,4R,4aR,8aR)-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] acetate
CID 162922357
[(1R,3R,4R,4aS,8aR)-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] (Z)-2-methylbut-2-enoate
CID 101297701

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R,4aS,8aR)-2-(2-acetyloxy-3-methylbutanoyl)oxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate?
The IUPAC name of [(1R,2S,3R,4R,4aS,8aR)-2-(2-acetyloxy-3-methylbutanoyl)oxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate (CID 54753620) is [(1R,2S,3R,4R,4aS,8aR)-2-(2-acetyloxy-3-methylbutanoyl)oxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate.
What is the SMILES notation for [(1R,2S,3R,4R,4aS,8aR)-2-(2-acetyloxy-3-methylbutanoyl)oxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate?
The canonical SMILES for [(1R,2S,3R,4R,4aS,8aR)-2-(2-acetyloxy-3-methylbutanoyl)oxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate is CC(=O)OC(C(=O)O[C@H]1[C@H](OC(=O)c2cccnc2)[C@@]2(C)C(C)=CCC[C@@H]2[C@@](C)(CCC2=CC(=O)OC2)[C@@]1(C)O)C(C)C.
What is the InChIKey of [(1R,2S,3R,4R,4aS,8aR)-2-(2-acetyloxy-3-methylbutanoyl)oxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate?
The InChIKey is FUNRIWWSJPNCOM-FUVXGNOYSA-N. The full InChI is InChI=1S/C33H43NO9/c1-19(2)26(41-21(4)35)30(38)43-28-27(42-29(37)23-11-9-15-34-17-23)32(6)20(3)10-8-12-24(32)31(5,33(28,7)39)14-13-22-16-25(36)40-18-22/h9-11,15-17,19,24,26-28,39H,8,12-14,18H2,1-7H3/t24-,26?,27+,28+,31-,32+,33+/m1/s1.
What are the key properties of [(1R,2S,3R,4R,4aS,8aR)-2-(2-acetyloxy-3-methylbutanoyl)oxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate?
[(1R,2S,3R,4R,4aS,8aR)-2-(2-acetyloxy-3-methylbutanoyl)oxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate has a molecular weight of 597.71 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4R,4aS,8aR)-2-(2-acetyloxy-3-methylbutanoyl)oxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate is sourced from PubChem (CID 54753620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).