[(1S,4R,5R,9R,10R,12R,13R,14S,17S,18R)-5-methoxycarbonyl-5,9-dimethyl-20-propan-2-yl-17-(pyridine-3-carbonyloxy)-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] pyridine-3-carboxylate

C39H48N2O6 — CID 122190726

IUPAC[(1S,4R,5R,9R,10R,12R,13R,14S,17S,18R)-5-methoxycarbonyl-5,9-dimethyl-20-propan-2-yl-17-(pyridine-3-carbonyloxy)-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] pyridine-3-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3C[C@H]4C(C(C)C)=C[C@]3(CC[C@H]21)[C@H]1[C@@H]4[C@@H](OC(=O)c2cccnc2)CC[C@@H]1OC(=O)c1cccnc1
InChIInChI=1S/C39H48N2O6/c1-23(2)27-20-39-16-13-30-37(3,14-8-15-38(30,4)36(44)45-5)31(39)19-26(27)32-28(46-34(42)24-9-6-17-40-21-24)11-12-29(33(32)39)47-35(43)25-10-7-18-41-22-25/h6-7,9-10,17-18,20-23,26,28-33H,8,11-16,19H2,1-5H3/t26-,28-,29-,30+,31+,32-,33+,37-,38+,39-/m0/s1
InChIKeyWMXCDRDCFPPQCY-QDNRVSQTSA-N
MW640.82 g/mol
LogP7.25
Rot. Bonds6

About [(1S,4R,5R,9R,10R,12R,13R,14S,17S,18R)-5-methoxycarbonyl-5,9-dimethyl-20-propan-2-yl-17-(pyridine-3-carbonyloxy)-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] pyridine-3-carboxylate

[(1S,4R,5R,9R,10R,12R,13R,14S,17S,18R)-5-methoxycarbonyl-5,9-dimethyl-20-propan-2-yl-17-(pyridine-3-carbonyloxy)-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] pyridine-3-carboxylate (PubChem CID 122190726) has the molecular formula C39H48N2O6 and a molecular weight of 640.82 g/mol. Its IUPAC name is [(1S,4R,5R,9R,10R,12R,13R,14S,17S,18R)-5-methoxycarbonyl-5,9-dimethyl-20-propan-2-yl-17-(pyridine-3-carbonyloxy)-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1S,4R,5R,9R,10R,12R,13R,14S,17S,18R)-5-methoxycarbonyl-5,9-dimethyl-20-propan-2-yl-17-(pyridine-3-carbonyloxy)-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] pyridine-3-carboxylate
PubChem CID122190726
Molecular FormulaC39H48N2O6
Molecular Weight640.82 g/mol
Exact Mass640.35
IUPAC Name[(1S,4R,5R,9R,10R,12R,13R,14S,17S,18R)-5-methoxycarbonyl-5,9-dimethyl-20-propan-2-yl-17-(pyridine-3-carbonyloxy)-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] pyridine-3-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3C[C@H]4C(C(C)C)=C[C@]3(CC[C@H]21)[C@H]1[C@@H]4[C@@H](OC(=O)c2cccnc2)CC[C@@H]1OC(=O)c1cccnc1
InChIInChI=1S/C39H48N2O6/c1-23(2)27-20-39-16-13-30-37(3,14-8-15-38(30,4)36(44)45-5)31(39)19-26(27)32-28(46-34(42)24-9-6-17-40-21-24)11-12-29(33(32)39)47-35(43)25-10-7-18-41-22-25/h6-7,9-10,17-18,20-23,26,28-33H,8,11-16,19H2,1-5H3/t26-,28-,29-,30+,31+,32-,33+,37-,38+,39-/m0/s1
InChIKeyWMXCDRDCFPPQCY-QDNRVSQTSA-N
XLogP7.25
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.82
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,4R,5R,9R,10R,12R,13R,14S,17S,18R)-5-methoxycarbonyl-5,9-dimethyl-20-propan-2-yl-17-(pyridine-3-carbonyloxy)-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R,9R,10R,12R,13R,14S,17S,18R)-5-methoxycarbonyl-5,9-dimethyl-20-propan-2-yl-17-(pyridine-3-carbonyloxy)-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] pyridine-3-carboxylate?
The IUPAC name of [(1S,4R,5R,9R,10R,12R,13R,14S,17S,18R)-5-methoxycarbonyl-5,9-dimethyl-20-propan-2-yl-17-(pyridine-3-carbonyloxy)-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] pyridine-3-carboxylate (CID 122190726) is [(1S,4R,5R,9R,10R,12R,13R,14S,17S,18R)-5-methoxycarbonyl-5,9-dimethyl-20-propan-2-yl-17-(pyridine-3-carbonyloxy)-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] pyridine-3-carboxylate.
What is the SMILES notation for [(1S,4R,5R,9R,10R,12R,13R,14S,17S,18R)-5-methoxycarbonyl-5,9-dimethyl-20-propan-2-yl-17-(pyridine-3-carbonyloxy)-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] pyridine-3-carboxylate?
The canonical SMILES for [(1S,4R,5R,9R,10R,12R,13R,14S,17S,18R)-5-methoxycarbonyl-5,9-dimethyl-20-propan-2-yl-17-(pyridine-3-carbonyloxy)-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] pyridine-3-carboxylate is COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3C[C@H]4C(C(C)C)=C[C@]3(CC[C@H]21)[C@H]1[C@@H]4[C@@H](OC(=O)c2cccnc2)CC[C@@H]1OC(=O)c1cccnc1.
What is the InChIKey of [(1S,4R,5R,9R,10R,12R,13R,14S,17S,18R)-5-methoxycarbonyl-5,9-dimethyl-20-propan-2-yl-17-(pyridine-3-carbonyloxy)-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] pyridine-3-carboxylate?
The InChIKey is WMXCDRDCFPPQCY-QDNRVSQTSA-N. The full InChI is InChI=1S/C39H48N2O6/c1-23(2)27-20-39-16-13-30-37(3,14-8-15-38(30,4)36(44)45-5)31(39)19-26(27)32-28(46-34(42)24-9-6-17-40-21-24)11-12-29(33(32)39)47-35(43)25-10-7-18-41-22-25/h6-7,9-10,17-18,20-23,26,28-33H,8,11-16,19H2,1-5H3/t26-,28-,29-,30+,31+,32-,33+,37-,38+,39-/m0/s1.
What are the key properties of [(1S,4R,5R,9R,10R,12R,13R,14S,17S,18R)-5-methoxycarbonyl-5,9-dimethyl-20-propan-2-yl-17-(pyridine-3-carbonyloxy)-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] pyridine-3-carboxylate?
[(1S,4R,5R,9R,10R,12R,13R,14S,17S,18R)-5-methoxycarbonyl-5,9-dimethyl-20-propan-2-yl-17-(pyridine-3-carbonyloxy)-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] pyridine-3-carboxylate has a molecular weight of 640.82 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5R,9R,10R,12R,13R,14S,17S,18R)-5-methoxycarbonyl-5,9-dimethyl-20-propan-2-yl-17-(pyridine-3-carbonyloxy)-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] pyridine-3-carboxylate is sourced from PubChem (CID 122190726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).