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

C29H41NO5 — CID 44565171

IUPAC[(1S,4S,5R,9S,10S,13S,14R,15R)-5-ethoxycarbonyl-14-hydroxy-5,9,13-trimethyl-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]4O
InChIInChI=1S/C29H41NO5/c1-5-34-25(33)28(4)12-7-11-27(3)21(28)10-14-29-18-26(2,13-9-22(27)29)23(31)20(29)17-35-24(32)19-8-6-15-30-16-19/h6,8,15-16,20-23,31H,5,7,9-14,17-18H2,1-4H3/t20-,21+,22+,23-,26+,27-,28-,29-/m1/s1
InChIKeyZNMKDGNJIODCPP-GKGCAFNRSA-N
MW483.65 g/mol
LogP5.19
Rot. Bonds5

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

[(1S,4S,5R,9S,10S,13S,14R,15R)-5-ethoxycarbonyl-14-hydroxy-5,9,13-trimethyl-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl pyridine-3-carboxylate (PubChem CID 44565171) has the molecular formula C29H41NO5 and a molecular weight of 483.65 g/mol. Its IUPAC name is [(1S,4S,5R,9S,10S,13S,14R,15R)-5-ethoxycarbonyl-14-hydroxy-5,9,13-trimethyl-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-14-hydroxy-5,9,13-trimethyl-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl pyridine-3-carboxylate
PubChem CID44565171
Molecular FormulaC29H41NO5
Molecular Weight483.65 g/mol
Exact Mass483.30
IUPAC Name[(1S,4S,5R,9S,10S,13S,14R,15R)-5-ethoxycarbonyl-14-hydroxy-5,9,13-trimethyl-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]4O
InChIInChI=1S/C29H41NO5/c1-5-34-25(33)28(4)12-7-11-27(3)21(28)10-14-29-18-26(2,13-9-22(27)29)23(31)20(29)17-35-24(32)19-8-6-15-30-16-19/h6,8,15-16,20-23,31H,5,7,9-14,17-18H2,1-4H3/t20-,21+,22+,23-,26+,27-,28-,29-/m1/s1
InChIKeyZNMKDGNJIODCPP-GKGCAFNRSA-N
XLogP5.19
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,4S,5R,9S,10S,13S,14R,15R)-5-ethoxycarbonyl-14-hydroxy-5,9,13-trimethyl-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-14-hydroxy-5,9,13-trimethyl-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-14-hydroxy-5,9,13-trimethyl-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl pyridine-3-carboxylate (CID 44565171) is [(1S,4S,5R,9S,10S,13S,14R,15R)-5-ethoxycarbonyl-14-hydroxy-5,9,13-trimethyl-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-14-hydroxy-5,9,13-trimethyl-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-14-hydroxy-5,9,13-trimethyl-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]4O.
What is the InChIKey of [(1S,4S,5R,9S,10S,13S,14R,15R)-5-ethoxycarbonyl-14-hydroxy-5,9,13-trimethyl-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl pyridine-3-carboxylate?
The InChIKey is ZNMKDGNJIODCPP-GKGCAFNRSA-N. The full InChI is InChI=1S/C29H41NO5/c1-5-34-25(33)28(4)12-7-11-27(3)21(28)10-14-29-18-26(2,13-9-22(27)29)23(31)20(29)17-35-24(32)19-8-6-15-30-16-19/h6,8,15-16,20-23,31H,5,7,9-14,17-18H2,1-4H3/t20-,21+,22+,23-,26+,27-,28-,29-/m1/s1.
What are the key properties of [(1S,4S,5R,9S,10S,13S,14R,15R)-5-ethoxycarbonyl-14-hydroxy-5,9,13-trimethyl-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl pyridine-3-carboxylate?
[(1S,4S,5R,9S,10S,13S,14R,15R)-5-ethoxycarbonyl-14-hydroxy-5,9,13-trimethyl-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl pyridine-3-carboxylate has a molecular weight of 483.65 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R,9S,10S,13S,14R,15R)-5-ethoxycarbonyl-14-hydroxy-5,9,13-trimethyl-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 44565171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).