[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-9-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] pyridine-3-carboxylate

C37H41NO10 — CID 90645381

IUPAC[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-9-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] pyridine-3-carboxylate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@H]([C@@H](OC(=O)c3cccnc3)[C@H](OC(=O)c3ccccc3)/C(C)=C/[C@@]34O[C@@]3(C[C@H](C)[C@@H]4OC(C)=O)C(=O)[C@@H]1C)C2(C)C
InChIInChI=1S/C37H41NO10/c1-19-16-37-32(45-23(5)40)20(2)17-36(37,48-37)31(41)21(3)29(44-22(4)39)26-27(35(26,6)7)30(47-34(43)25-14-11-15-38-18-25)28(19)46-33(42)24-12-9-8-10-13-24/h8-16,18,20-21,26-30,32H,17H2,1-7H3/b19-16+/t20-,21+,26-,27+,28+,29-,30+,32-,36-,37-/m0/s1
InChIKeyYLABXLIBUBLBLD-NPVFZVCGSA-N
MW659.73 g/mol
LogP4.68
Rot. Bonds6

About [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-9-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] pyridine-3-carboxylate

[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-9-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] pyridine-3-carboxylate (PubChem CID 90645381) has the molecular formula C37H41NO10 and a molecular weight of 659.73 g/mol. Its IUPAC name is [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-9-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-9-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] pyridine-3-carboxylate
PubChem CID90645381
Molecular FormulaC37H41NO10
Molecular Weight659.73 g/mol
Exact Mass659.27
IUPAC Name[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-9-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] pyridine-3-carboxylate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@H]([C@@H](OC(=O)c3cccnc3)[C@H](OC(=O)c3ccccc3)/C(C)=C/[C@@]34O[C@@]3(C[C@H](C)[C@@H]4OC(C)=O)C(=O)[C@@H]1C)C2(C)C
InChIInChI=1S/C37H41NO10/c1-19-16-37-32(45-23(5)40)20(2)17-36(37,48-37)31(41)21(3)29(44-22(4)39)26-27(35(26,6)7)30(47-34(43)25-14-11-15-38-18-25)28(19)46-33(42)24-12-9-8-10-13-24/h8-16,18,20-21,26-30,32H,17H2,1-7H3/b19-16+/t20-,21+,26-,27+,28+,29-,30+,32-,36-,37-/m0/s1
InChIKeyYLABXLIBUBLBLD-NPVFZVCGSA-N
XLogP4.68
TPSA147.69 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.73
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-9-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-9-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] pyridine-3-carboxylate?
The IUPAC name of [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-9-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] pyridine-3-carboxylate (CID 90645381) is [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-9-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] pyridine-3-carboxylate.
What is the SMILES notation for [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-9-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] pyridine-3-carboxylate?
The canonical SMILES for [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-9-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] pyridine-3-carboxylate is CC(=O)O[C@@H]1[C@@H]2[C@H]([C@@H](OC(=O)c3cccnc3)[C@H](OC(=O)c3ccccc3)/C(C)=C/[C@@]34O[C@@]3(C[C@H](C)[C@@H]4OC(C)=O)C(=O)[C@@H]1C)C2(C)C.
What is the InChIKey of [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-9-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] pyridine-3-carboxylate?
The InChIKey is YLABXLIBUBLBLD-NPVFZVCGSA-N. The full InChI is InChI=1S/C37H41NO10/c1-19-16-37-32(45-23(5)40)20(2)17-36(37,48-37)31(41)21(3)29(44-22(4)39)26-27(35(26,6)7)30(47-34(43)25-14-11-15-38-18-25)28(19)46-33(42)24-12-9-8-10-13-24/h8-16,18,20-21,26-30,32H,17H2,1-7H3/b19-16+/t20-,21+,26-,27+,28+,29-,30+,32-,36-,37-/m0/s1.
What are the key properties of [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-9-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] pyridine-3-carboxylate?
[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-9-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] pyridine-3-carboxylate has a molecular weight of 659.73 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-9-benzoyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] pyridine-3-carboxylate is sourced from PubChem (CID 90645381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).