2-[(1R,2R,4R)-4-[(E,2S,3S,6R,9R,10R,12R)-9-hydroxy-3-[(2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2R)-2-methoxybutyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carbonyl]oxy-10-methoxy-2,6,8,12-tetramethyl-5,11-dioxotetradec-7-enyl]-2-methoxycyclohexyl]oxyethoxymethylcarbamic acid

C49H82N2O16 — CID 166732662

IUPAC2-[(1R,2R,4R)-4-[(E,2S,3S,6R,9R,10R,12R)-9-hydroxy-3-[(2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2R)-2-methoxybutyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carbonyl]oxy-10-methoxy-2,6,8,12-tetramethyl-5,11-dioxotetradec-7-enyl]-2-methoxycyclohexyl]oxyethoxymethylcarbamic acid
SMILESCC[C@H](C[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)CC)[C@@H](C)C[C@H]2CC[C@@H](OCCOCNC(=O)O)[C@H](OC)C2)O1)OC
InChIInChI=1S/C49H82N2O16/c1-11-29(3)42(53)44(63-10)43(54)32(6)23-30(4)38(52)27-40(31(5)24-34-17-19-39(41(25-34)62-9)65-22-21-64-28-50-48(58)59)66-47(57)37-15-13-14-20-51(37)46(56)45(55)49(60)33(7)16-18-36(67-49)26-35(12-2)61-8/h23,29-31,33-37,39-41,43-44,50,54,60H,11-22,24-28H2,1-10H3,(H,58,59)/b32-23+/t29-,30-,31+,33-,34-,35-,36+,37+,39-,40+,41-,43-,44+,49-/m1/s1
InChIKeyXUCKGAZYPQLHPY-METNBDOWSA-N
MW955.19 g/mol
LogP5.17
Rot. Bonds28

About 2-[(1R,2R,4R)-4-[(E,2S,3S,6R,9R,10R,12R)-9-hydroxy-3-[(2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2R)-2-methoxybutyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carbonyl]oxy-10-methoxy-2,6,8,12-tetramethyl-5,11-dioxotetradec-7-enyl]-2-methoxycyclohexyl]oxyethoxymethylcarbamic acid

2-[(1R,2R,4R)-4-[(E,2S,3S,6R,9R,10R,12R)-9-hydroxy-3-[(2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2R)-2-methoxybutyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carbonyl]oxy-10-methoxy-2,6,8,12-tetramethyl-5,11-dioxotetradec-7-enyl]-2-methoxycyclohexyl]oxyethoxymethylcarbamic acid (PubChem CID 166732662) has the molecular formula C49H82N2O16 and a molecular weight of 955.19 g/mol. Its IUPAC name is 2-[(1R,2R,4R)-4-[(E,2S,3S,6R,9R,10R,12R)-9-hydroxy-3-[(2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2R)-2-methoxybutyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carbonyl]oxy-10-methoxy-2,6,8,12-tetramethyl-5,11-dioxotetradec-7-enyl]-2-methoxycyclohexyl]oxyethoxymethylcarbamic acid.

Molecular Properties

Compound Name2-[(1R,2R,4R)-4-[(E,2S,3S,6R,9R,10R,12R)-9-hydroxy-3-[(2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2R)-2-methoxybutyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carbonyl]oxy-10-methoxy-2,6,8,12-tetramethyl-5,11-dioxotetradec-7-enyl]-2-methoxycyclohexyl]oxyethoxymethylcarbamic acid
PubChem CID166732662
Molecular FormulaC49H82N2O16
Molecular Weight955.19 g/mol
Exact Mass954.57
IUPAC Name2-[(1R,2R,4R)-4-[(E,2S,3S,6R,9R,10R,12R)-9-hydroxy-3-[(2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2R)-2-methoxybutyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carbonyl]oxy-10-methoxy-2,6,8,12-tetramethyl-5,11-dioxotetradec-7-enyl]-2-methoxycyclohexyl]oxyethoxymethylcarbamic acid
SMILESCC[C@H](C[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)CC)[C@@H](C)C[C@H]2CC[C@@H](OCCOCNC(=O)O)[C@H](OC)C2)O1)OC
InChIInChI=1S/C49H82N2O16/c1-11-29(3)42(53)44(63-10)43(54)32(6)23-30(4)38(52)27-40(31(5)24-34-17-19-39(41(25-34)62-9)65-22-21-64-28-50-48(58)59)66-47(57)37-15-13-14-20-51(37)46(56)45(55)49(60)33(7)16-18-36(67-49)26-35(12-2)61-8/h23,29-31,33-37,39-41,43-44,50,54,60H,11-22,24-28H2,1-10H3,(H,58,59)/b32-23+/t29-,30-,31+,33-,34-,35-,36+,37+,39-,40+,41-,43-,44+,49-/m1/s1
InChIKeyXUCKGAZYPQLHPY-METNBDOWSA-N
XLogP5.17
TPSA242.99 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.19
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(1R,2R,4R)-4-[(E,2S,3S,6R,9R,10R,12R)-9-hydroxy-3-[(2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2R)-2-methoxybutyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carbonyl]oxy-10-methoxy-2,6,8,12-tetramethyl-5,11-dioxotetradec-7-enyl]-2-methoxycyclohexyl]oxyethoxymethylcarbamic acid with MolForge

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Related Compounds

[(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1R,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11,17-trioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(E,2S)-2-methoxy-3-methyl-5-oxopent-3-enyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 10306827
[(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-3-methyl-6-[(E)-3-methylpent-3-enyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 134204212
[(E,2R,3S,6R,9R,10R,12R)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxopentadec-7-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-6-[(2S,3E,5E)-2-methoxy-3-methylocta-3,5,7-trienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 155076648
[(E)-9,13-dihydroxy-1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12-tetramethyl-5,11-dioxotridec-7-en-3-yl] 1-[2-[2-hydroxy-6-[(3E,5E,7E)-2-methoxy-3,9-dimethylundeca-3,5,7-trienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 143210525
[(E,2S,3S,6S,9S,10R)-9-hydroxy-1-[(1S,4S)-4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-3-methoxycyclohexyl]-10-methoxy-2,6,8-trimethyl-5,11-dioxotridec-7-en-3-yl] (2R)-1-[2-[(2S,3S)-2-hydroxy-6-[(2R,3E)-2-methoxy-3-methylhexa-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;methane
CID 131801277
[(E,2R,3S,6R,9R,10R,12R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-9,10-dimethoxy-2,6,8,12,14-pentamethyl-5,11-dioxopentadec-7-en-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylhepta-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 156516851
[(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-3-methyl-6-[(3E)-3-methyl-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexa-3,5-dienyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 166663162
[(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(3E)-2-[[(2S,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]-3-methylhexa-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 166663152
(2S)-1-[2-[(2R,3R,6S)-6-[(2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,20S,21R)-14,20-dihydroxy-22-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2,13-dimethoxy-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid
CID 102533263
(2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,20S,21R)-14-hydroxy-2,13-dimethoxy-22-[(1S,3R,4R)-3-methoxy-4-(methylsulfonylcarbamoyloxy)cyclohexyl]-3,9,11,15,17,20,21-heptamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid
CID 89143559
[(2R,6R,7E,9S,12R,14S,15E)-9-hydroxy-1-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]-2,6,8,10,12,14-hexamethyl-5,11,17-trioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-6-[(E,2S)-2,3-dimethyl-5-oxopent-3-enyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 91525519
[(2R,3S)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-methylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 155264336

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,4R)-4-[(E,2S,3S,6R,9R,10R,12R)-9-hydroxy-3-[(2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2R)-2-methoxybutyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carbonyl]oxy-10-methoxy-2,6,8,12-tetramethyl-5,11-dioxotetradec-7-enyl]-2-methoxycyclohexyl]oxyethoxymethylcarbamic acid?
The IUPAC name of 2-[(1R,2R,4R)-4-[(E,2S,3S,6R,9R,10R,12R)-9-hydroxy-3-[(2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2R)-2-methoxybutyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carbonyl]oxy-10-methoxy-2,6,8,12-tetramethyl-5,11-dioxotetradec-7-enyl]-2-methoxycyclohexyl]oxyethoxymethylcarbamic acid (CID 166732662) is 2-[(1R,2R,4R)-4-[(E,2S,3S,6R,9R,10R,12R)-9-hydroxy-3-[(2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2R)-2-methoxybutyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carbonyl]oxy-10-methoxy-2,6,8,12-tetramethyl-5,11-dioxotetradec-7-enyl]-2-methoxycyclohexyl]oxyethoxymethylcarbamic acid.
What is the SMILES notation for 2-[(1R,2R,4R)-4-[(E,2S,3S,6R,9R,10R,12R)-9-hydroxy-3-[(2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2R)-2-methoxybutyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carbonyl]oxy-10-methoxy-2,6,8,12-tetramethyl-5,11-dioxotetradec-7-enyl]-2-methoxycyclohexyl]oxyethoxymethylcarbamic acid?
The canonical SMILES for 2-[(1R,2R,4R)-4-[(E,2S,3S,6R,9R,10R,12R)-9-hydroxy-3-[(2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2R)-2-methoxybutyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carbonyl]oxy-10-methoxy-2,6,8,12-tetramethyl-5,11-dioxotetradec-7-enyl]-2-methoxycyclohexyl]oxyethoxymethylcarbamic acid is CC[C@H](C[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)CC)[C@@H](C)C[C@H]2CC[C@@H](OCCOCNC(=O)O)[C@H](OC)C2)O1)OC.
What is the InChIKey of 2-[(1R,2R,4R)-4-[(E,2S,3S,6R,9R,10R,12R)-9-hydroxy-3-[(2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2R)-2-methoxybutyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carbonyl]oxy-10-methoxy-2,6,8,12-tetramethyl-5,11-dioxotetradec-7-enyl]-2-methoxycyclohexyl]oxyethoxymethylcarbamic acid?
The InChIKey is XUCKGAZYPQLHPY-METNBDOWSA-N. The full InChI is InChI=1S/C49H82N2O16/c1-11-29(3)42(53)44(63-10)43(54)32(6)23-30(4)38(52)27-40(31(5)24-34-17-19-39(41(25-34)62-9)65-22-21-64-28-50-48(58)59)66-47(57)37-15-13-14-20-51(37)46(56)45(55)49(60)33(7)16-18-36(67-49)26-35(12-2)61-8/h23,29-31,33-37,39-41,43-44,50,54,60H,11-22,24-28H2,1-10H3,(H,58,59)/b32-23+/t29-,30-,31+,33-,34-,35-,36+,37+,39-,40+,41-,43-,44+,49-/m1/s1.
What are the key properties of 2-[(1R,2R,4R)-4-[(E,2S,3S,6R,9R,10R,12R)-9-hydroxy-3-[(2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2R)-2-methoxybutyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carbonyl]oxy-10-methoxy-2,6,8,12-tetramethyl-5,11-dioxotetradec-7-enyl]-2-methoxycyclohexyl]oxyethoxymethylcarbamic acid?
2-[(1R,2R,4R)-4-[(E,2S,3S,6R,9R,10R,12R)-9-hydroxy-3-[(2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2R)-2-methoxybutyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carbonyl]oxy-10-methoxy-2,6,8,12-tetramethyl-5,11-dioxotetradec-7-enyl]-2-methoxycyclohexyl]oxyethoxymethylcarbamic acid has a molecular weight of 955.19 g/mol, XLogP of 5.17, 28 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,4R)-4-[(E,2S,3S,6R,9R,10R,12R)-9-hydroxy-3-[(2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2R)-2-methoxybutyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carbonyl]oxy-10-methoxy-2,6,8,12-tetramethyl-5,11-dioxotetradec-7-enyl]-2-methoxycyclohexyl]oxyethoxymethylcarbamic acid is sourced from PubChem (CID 166732662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).