[(1S,4S,5R,9S,10S,13S,14R,15R)-5-ethoxycarbonyl-5,9,13-trimethyl-14-(pyridine-3-carbonyloxy)-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl pyridine-3-carboxylate

C35H44N2O6 — CID 44565172

IUPAC[(1S,4S,5R,9S,10S,13S,14R,15R)-5-ethoxycarbonyl-5,9,13-trimethyl-14-(pyridine-3-carbonyloxy)-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl pyridine-3-carboxylate
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@H](COC(=O)c1cccnc1)[C@H]4OC(=O)c1cccnc1
InChIInChI=1S/C35H44N2O6/c1-5-41-31(40)34(4)14-8-13-33(3)26(34)12-16-35-22-32(2,15-11-27(33)35)28(43-30(39)24-10-7-18-37-20-24)25(35)21-42-29(38)23-9-6-17-36-19-23/h6-7,9-10,17-20,25-28H,5,8,11-16,21-22H2,1-4H3/t25-,26+,27+,28-,32+,33-,34-,35-/m1/s1
InChIKeyUBBMOFUYRKIACN-JDZRDLCZSA-N
MW588.75 g/mol
LogP6.45
Rot. Bonds7

About [(1S,4S,5R,9S,10S,13S,14R,15R)-5-ethoxycarbonyl-5,9,13-trimethyl-14-(pyridine-3-carbonyloxy)-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl pyridine-3-carboxylate

[(1S,4S,5R,9S,10S,13S,14R,15R)-5-ethoxycarbonyl-5,9,13-trimethyl-14-(pyridine-3-carbonyloxy)-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl pyridine-3-carboxylate (PubChem CID 44565172) has the molecular formula C35H44N2O6 and a molecular weight of 588.75 g/mol. Its IUPAC name is [(1S,4S,5R,9S,10S,13S,14R,15R)-5-ethoxycarbonyl-5,9,13-trimethyl-14-(pyridine-3-carbonyloxy)-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1S,4S,5R,9S,10S,13S,14R,15R)-5-ethoxycarbonyl-5,9,13-trimethyl-14-(pyridine-3-carbonyloxy)-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl pyridine-3-carboxylate
PubChem CID44565172
Molecular FormulaC35H44N2O6
Molecular Weight588.75 g/mol
Exact Mass588.32
IUPAC Name[(1S,4S,5R,9S,10S,13S,14R,15R)-5-ethoxycarbonyl-5,9,13-trimethyl-14-(pyridine-3-carbonyloxy)-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl pyridine-3-carboxylate
SMILESCCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@H](COC(=O)c1cccnc1)[C@H]4OC(=O)c1cccnc1
InChIInChI=1S/C35H44N2O6/c1-5-41-31(40)34(4)14-8-13-33(3)26(34)12-16-35-22-32(2,15-11-27(33)35)28(43-30(39)24-10-7-18-37-20-24)25(35)21-42-29(38)23-9-6-17-36-19-23/h6-7,9-10,17-20,25-28H,5,8,11-16,21-22H2,1-4H3/t25-,26+,27+,28-,32+,33-,34-,35-/m1/s1
InChIKeyUBBMOFUYRKIACN-JDZRDLCZSA-N
XLogP6.45
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.75
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,4S,5R,9S,10S,13S,14R,15R)-5-ethoxycarbonyl-5,9,13-trimethyl-14-(pyridine-3-carbonyloxy)-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R,9S,10S,13S,14R,15R)-5-ethoxycarbonyl-5,9,13-trimethyl-14-(pyridine-3-carbonyloxy)-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl pyridine-3-carboxylate?
The IUPAC name of [(1S,4S,5R,9S,10S,13S,14R,15R)-5-ethoxycarbonyl-5,9,13-trimethyl-14-(pyridine-3-carbonyloxy)-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl pyridine-3-carboxylate (CID 44565172) is [(1S,4S,5R,9S,10S,13S,14R,15R)-5-ethoxycarbonyl-5,9,13-trimethyl-14-(pyridine-3-carbonyloxy)-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl pyridine-3-carboxylate.
What is the SMILES notation for [(1S,4S,5R,9S,10S,13S,14R,15R)-5-ethoxycarbonyl-5,9,13-trimethyl-14-(pyridine-3-carbonyloxy)-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl pyridine-3-carboxylate?
The canonical SMILES for [(1S,4S,5R,9S,10S,13S,14R,15R)-5-ethoxycarbonyl-5,9,13-trimethyl-14-(pyridine-3-carbonyloxy)-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl pyridine-3-carboxylate is CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@H](COC(=O)c1cccnc1)[C@H]4OC(=O)c1cccnc1.
What is the InChIKey of [(1S,4S,5R,9S,10S,13S,14R,15R)-5-ethoxycarbonyl-5,9,13-trimethyl-14-(pyridine-3-carbonyloxy)-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl pyridine-3-carboxylate?
The InChIKey is UBBMOFUYRKIACN-JDZRDLCZSA-N. The full InChI is InChI=1S/C35H44N2O6/c1-5-41-31(40)34(4)14-8-13-33(3)26(34)12-16-35-22-32(2,15-11-27(33)35)28(43-30(39)24-10-7-18-37-20-24)25(35)21-42-29(38)23-9-6-17-36-19-23/h6-7,9-10,17-20,25-28H,5,8,11-16,21-22H2,1-4H3/t25-,26+,27+,28-,32+,33-,34-,35-/m1/s1.
What are the key properties of [(1S,4S,5R,9S,10S,13S,14R,15R)-5-ethoxycarbonyl-5,9,13-trimethyl-14-(pyridine-3-carbonyloxy)-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl pyridine-3-carboxylate?
[(1S,4S,5R,9S,10S,13S,14R,15R)-5-ethoxycarbonyl-5,9,13-trimethyl-14-(pyridine-3-carbonyloxy)-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl pyridine-3-carboxylate has a molecular weight of 588.75 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R,9S,10S,13S,14R,15R)-5-ethoxycarbonyl-5,9,13-trimethyl-14-(pyridine-3-carbonyloxy)-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 44565172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).