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

C26H38N2O3 — CID 164619347

IUPAC[(1S,4S,5R,9S,10S,13S,14R,15R)-5-amino-14-hydroxy-5,9,13-trimethyl-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl pyridine-3-carboxylate
SMILESC[C@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(N)[C@H]4CC[C@@]3(C1)[C@H](COC(=O)c1cccnc1)[C@H]2O
InChIInChI=1S/C26H38N2O3/c1-23-11-7-20-24(2)9-5-10-25(3,27)19(24)8-12-26(20,16-23)18(21(23)29)15-31-22(30)17-6-4-13-28-14-17/h4,6,13-14,18-21,29H,5,7-12,15-16,27H2,1-3H3/t18-,19+,20+,21-,23+,24-,25-,26-/m1/s1
InChIKeyFNYJXOAVTUHKTI-RPYQNYIYSA-N
MW426.60 g/mol
LogP4.34
Rot. Bonds3

About [(1S,4S,5R,9S,10S,13S,14R,15R)-5-amino-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-amino-14-hydroxy-5,9,13-trimethyl-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl pyridine-3-carboxylate (PubChem CID 164619347) has the molecular formula C26H38N2O3 and a molecular weight of 426.60 g/mol. Its IUPAC name is [(1S,4S,5R,9S,10S,13S,14R,15R)-5-amino-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-amino-14-hydroxy-5,9,13-trimethyl-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl pyridine-3-carboxylate
PubChem CID164619347
Molecular FormulaC26H38N2O3
Molecular Weight426.60 g/mol
Exact Mass426.29
IUPAC Name[(1S,4S,5R,9S,10S,13S,14R,15R)-5-amino-14-hydroxy-5,9,13-trimethyl-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl pyridine-3-carboxylate
SMILESC[C@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(N)[C@H]4CC[C@@]3(C1)[C@H](COC(=O)c1cccnc1)[C@H]2O
InChIInChI=1S/C26H38N2O3/c1-23-11-7-20-24(2)9-5-10-25(3,27)19(24)8-12-26(20,16-23)18(21(23)29)15-31-22(30)17-6-4-13-28-14-17/h4,6,13-14,18-21,29H,5,7-12,15-16,27H2,1-3H3/t18-,19+,20+,21-,23+,24-,25-,26-/m1/s1
InChIKeyFNYJXOAVTUHKTI-RPYQNYIYSA-N
XLogP4.34
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S,4S,5R,9S,10S,13S,14R,15R)-5-amino-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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Related Compounds

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[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-[(4-methoxy-4-oxobutyl)amino]propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate
CID 45270198
[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 1-(3-methylbut-2-enyl)pyridin-1-ium-3-carboxylate bromide
CID 72196533
[(3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-acetyloxyethyl]-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate
CID 44575622
Scutebarbatine Z
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[(3S,8S,9R,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate
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[(1S,4R,5R,6R,8S,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] pyridine-3-carboxylate
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[(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
[(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
[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl pyridine-3-carboxylate
CID 44606584

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R,9S,10S,13S,14R,15R)-5-amino-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-amino-14-hydroxy-5,9,13-trimethyl-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl pyridine-3-carboxylate (CID 164619347) is [(1S,4S,5R,9S,10S,13S,14R,15R)-5-amino-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-amino-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-amino-14-hydroxy-5,9,13-trimethyl-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl pyridine-3-carboxylate is C[C@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(N)[C@H]4CC[C@@]3(C1)[C@H](COC(=O)c1cccnc1)[C@H]2O.
What is the InChIKey of [(1S,4S,5R,9S,10S,13S,14R,15R)-5-amino-14-hydroxy-5,9,13-trimethyl-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl pyridine-3-carboxylate?
The InChIKey is FNYJXOAVTUHKTI-RPYQNYIYSA-N. The full InChI is InChI=1S/C26H38N2O3/c1-23-11-7-20-24(2)9-5-10-25(3,27)19(24)8-12-26(20,16-23)18(21(23)29)15-31-22(30)17-6-4-13-28-14-17/h4,6,13-14,18-21,29H,5,7-12,15-16,27H2,1-3H3/t18-,19+,20+,21-,23+,24-,25-,26-/m1/s1.
What are the key properties of [(1S,4S,5R,9S,10S,13S,14R,15R)-5-amino-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-amino-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 426.60 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R,9S,10S,13S,14R,15R)-5-amino-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 164619347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).