[(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

C51H79NO12 — CID 91525519

IUPAC[(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
SMILESC/C(=C\[C@@H](C)C(=O)CC(OC(=O)[C@@H]1CCCCN1C(=O)C(=O)[C@]1(O)O[C@H](C[C@H](C)/C(C)=C/C=O)CC[C@H]1C)[C@H](C)C[C@@H]1CC[C@@H](O)[C@H](C)C1)[C@@H](O)C(C)C(=O)[C@H](C)C[C@H](C)/C=C/C=O
InChIInChI=1S/C51H79NO12/c1-30(14-13-22-53)24-36(7)46(57)39(10)47(58)37(8)25-33(4)44(56)29-45(35(6)27-40-17-19-43(55)34(5)26-40)63-50(61)42-15-11-12-21-52(42)49(60)48(59)51(62)38(9)16-18-41(64-51)28-32(3)31(2)20-23-54/h13-14,20,22-23,25,30,32-36,38-43,45,47,55,58,62H,11-12,15-19,21,24,26-29H2,1-10H3/b14-13+,31-20+,37-25+/t30-,32+,33-,34-,35-,36-,38-,39?,40-,41+,42+,43-,45?,47-,51-/m1/s1
InChIKeyUIBDHJVUODNXFD-OKJNYIOVSA-N
MW898.19 g/mol
LogP6.87
Rot. Bonds23

About [(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

[(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 (PubChem CID 91525519) has the molecular formula C51H79NO12 and a molecular weight of 898.19 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID91525519
Molecular FormulaC51H79NO12
Molecular Weight898.19 g/mol
Exact Mass897.56
IUPAC Name[(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
SMILESC/C(=C\[C@@H](C)C(=O)CC(OC(=O)[C@@H]1CCCCN1C(=O)C(=O)[C@]1(O)O[C@H](C[C@H](C)/C(C)=C/C=O)CC[C@H]1C)[C@H](C)C[C@@H]1CC[C@@H](O)[C@H](C)C1)[C@@H](O)C(C)C(=O)[C@H](C)C[C@H](C)/C=C/C=O
InChIInChI=1S/C51H79NO12/c1-30(14-13-22-53)24-36(7)46(57)39(10)47(58)37(8)25-33(4)44(56)29-45(35(6)27-40-17-19-43(55)34(5)26-40)63-50(61)42-15-11-12-21-52(42)49(60)48(59)51(62)38(9)16-18-41(64-51)28-32(3)31(2)20-23-54/h13-14,20,22-23,25,30,32-36,38-43,45,47,55,58,62H,11-12,15-19,21,24,26-29H2,1-10H3/b14-13+,31-20+,37-25+/t30-,32+,33-,34-,35-,36-,38-,39?,40-,41+,42+,43-,45?,47-,51-/m1/s1
InChIKeyUIBDHJVUODNXFD-OKJNYIOVSA-N
XLogP6.87
TPSA201.88 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.19
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(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 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,6R,7E,9S,10R,12S,14S,15E,17E,19E,21S)-9-hydroxy-1-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]-2,6,8,10,12,14,20,21-octamethyl-22-[(5R)-5-methyl-6-oxooxan-2-yl]-5,11-dioxodocosa-7,15,17,19-tetraen-3-yl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 91447938
[(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
(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
[(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
[(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,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
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
(7E,15E,17E,19E)-22-[6-[2-(2-acetylpiperidin-1-yl)-2-oxoacetyl]-6-fluoro-5-methyloxan-2-yl]-3,9-dihydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-10-methoxy-2,6,8,12,14,20,21,21-octamethyldocosa-7,15,17,19-tetraene-5,11-dione
CID 59939285
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/C(=C\[C@@H](C)C(=O)CC(OC(=O)[C@@H]1CCCCN1C(=O)C(=O)[C@]1(O)O[C@H](C[C@H](C)/C(C)=C/C=O)CC[C@H]1C)[C@H](C)C[C@@H]1CC[C@@H](O)[C@H](C)C1)[C@@H](O)C(C)C(=O)[C@H](C)C[C@H](C)/C=C/C=O.
What is the InChIKey of [(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?
The InChIKey is UIBDHJVUODNXFD-OKJNYIOVSA-N. The full InChI is InChI=1S/C51H79NO12/c1-30(14-13-22-53)24-36(7)46(57)39(10)47(58)37(8)25-33(4)44(56)29-45(35(6)27-40-17-19-43(55)34(5)26-40)63-50(61)42-15-11-12-21-52(42)49(60)48(59)51(62)38(9)16-18-41(64-51)28-32(3)31(2)20-23-54/h13-14,20,22-23,25,30,32-36,38-43,45,47,55,58,62H,11-12,15-19,21,24,26-29H2,1-10H3/b14-13+,31-20+,37-25+/t30-,32+,33-,34-,35-,36-,38-,39?,40-,41+,42+,43-,45?,47-,51-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 898.19 g/mol, XLogP of 6.87, 23 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 91525519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).