[(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

C56H89NO10 — CID 91447938

IUPAC[(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
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](C)C(=O)[C@@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](C)CC1CC[C@@H](C)C(=O)O1)[C@H](C)C[C@@H]1CC[C@@H](O)[C@H](C)C1
InChIInChI=1S/C56H89NO10/c1-14-56(12,13)52(62)53(63)57-27-19-18-22-46(57)55(65)67-49(40(8)31-44-24-26-47(58)39(7)30-44)33-48(59)38(6)29-42(10)51(61)43(11)50(60)41(9)28-34(2)20-16-15-17-21-35(3)37(5)32-45-25-23-36(4)54(64)66-45/h15-17,20-21,29,34,36-41,43-47,49,51,58,61H,14,18-19,22-28,30-33H2,1-13H3/b17-15+,20-16+,35-21+,42-29+/t34-,36-,37+,38-,39-,40-,41+,43+,44-,45?,46+,47-,49?,51-/m1/s1
InChIKeyHSOJMOWKCLJCRM-CNTNMIKBSA-N
MW936.32 g/mol
LogP10.30
Rot. Bonds24

About [(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

[(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 (PubChem CID 91447938) has the molecular formula C56H89NO10 and a molecular weight of 936.32 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID91447938
Molecular FormulaC56H89NO10
Molecular Weight936.32 g/mol
Exact Mass935.65
IUPAC Name[(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
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](C)C(=O)[C@@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](C)CC1CC[C@@H](C)C(=O)O1)[C@H](C)C[C@@H]1CC[C@@H](O)[C@H](C)C1
InChIInChI=1S/C56H89NO10/c1-14-56(12,13)52(62)53(63)57-27-19-18-22-46(57)55(65)67-49(40(8)31-44-24-26-47(58)39(7)30-44)33-48(59)38(6)29-42(10)51(61)43(11)50(60)41(9)28-34(2)20-16-15-17-21-35(3)37(5)32-45-25-23-36(4)54(64)66-45/h15-17,20-21,29,34,36-41,43-47,49,51,58,61H,14,18-19,22-28,30-33H2,1-13H3/b17-15+,20-16+,35-21+,42-29+/t34-,36-,37+,38-,39-,40-,41+,43+,44-,45?,46+,47-,49?,51-/m1/s1
InChIKeyHSOJMOWKCLJCRM-CNTNMIKBSA-N
XLogP10.30
TPSA164.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.32
LogP ≤ 510.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(7E,15E,17E,19E)-9-hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)-10,21-dimethoxy-2,6,8,12,14,20-hexamethyl-22-(5-methyl-6-oxooxan-2-yl)-5,11-dioxodocosa-7,15,17,19-tetraen-3-yl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 59939630
[(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
(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
[(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)-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
(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
[(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
methanol;1-[(10E,12E,14E,16S,20R,22E,24R,28S)-3,3,21-trihydroxy-29-(4-hydroxy-3-methoxycyclohexyl)-20-methoxy-4,10,16,18,22,24,28-heptamethyl-2,19,25-trioxononacosa-10,12,14,22-tetraenoyl]piperidine-2-carboxylic acid
CID 142271165
[(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-[(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)-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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](C)C(=O)[C@@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](C)CC1CC[C@@H](C)C(=O)O1)[C@H](C)C[C@@H]1CC[C@@H](O)[C@H](C)C1.
What is the InChIKey of [(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?
The InChIKey is HSOJMOWKCLJCRM-CNTNMIKBSA-N. The full InChI is InChI=1S/C56H89NO10/c1-14-56(12,13)52(62)53(63)57-27-19-18-22-46(57)55(65)67-49(40(8)31-44-24-26-47(58)39(7)30-44)33-48(59)38(6)29-42(10)51(61)43(11)50(60)41(9)28-34(2)20-16-15-17-21-35(3)37(5)32-45-25-23-36(4)54(64)66-45/h15-17,20-21,29,34,36-41,43-47,49,51,58,61H,14,18-19,22-28,30-33H2,1-13H3/b17-15+,20-16+,35-21+,42-29+/t34-,36-,37+,38-,39-,40-,41+,43+,44-,45?,46+,47-,49?,51-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 936.32 g/mol, XLogP of 10.30, 24 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 91447938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).