(7E,15E,17E,19E)-9-cyclopropyl-22-[(6R)-6-hydroxy-6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]-21-methoxy-6,8,12,14,20-pentamethyl-3-[2-[1-methyl-4-[(2E)-2-[(3-methylpentan-2-ylideneamino)methylidene]but-3-enoxy]cyclohexyl]ethyl]-5,11-dioxodocosa-7,15,17,19-tetraenal

C63H98N2O9 — CID 170144950

IUPAC(7E,15E,17E,19E)-9-cyclopropyl-22-[(6R)-6-hydroxy-6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]-21-methoxy-6,8,12,14,20-pentamethyl-3-[2-[1-methyl-4-[(2E)-2-[(3-methylpentan-2-ylideneamino)methylidene]but-3-enoxy]cyclohexyl]ethyl]-5,11-dioxodocosa-7,15,17,19-tetraenal
SMILESC=C/C(=C\N=C(/C)C(C)CC)COC1CCC(C)(CCC(CC=O)CC(=O)C(C)/C=C(\C)C(CC(=O)C(C)CC(C)/C=C/C=C/C=C(\C)C(CC2CCC[C@](O)(C(=O)C(=O)N3CCCCC3)O2)OC)C2CC2)CC1
InChIInChI=1S/C63H98N2O9/c1-12-45(4)50(9)64-42-51(13-2)43-73-54-27-32-62(10,33-28-54)31-26-52(29-36-66)39-57(67)49(8)38-47(6)56(53-24-25-53)41-58(68)48(7)37-44(3)21-16-14-17-22-46(5)59(72-11)40-55-23-20-30-63(71,74-55)60(69)61(70)65-34-18-15-19-35-65/h13-14,16-17,21-22,36,38,42,44-45,48-49,52-56,59,71H,2,12,15,18-20,23-35,37,39-41,43H2,1,3-11H3/b17-14+,21-16+,46-22+,47-38+,51-42+,64-50+/t44?,45?,48?,49?,52?,54?,55?,56?,59?,62?,63-/m1/s1
InChIKeyMXPCDOAIAMRGAK-CZADUTPXSA-N
MW1027.48 g/mol
LogP13.01
Rot. Bonds32

About (7E,15E,17E,19E)-9-cyclopropyl-22-[(6R)-6-hydroxy-6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]-21-methoxy-6,8,12,14,20-pentamethyl-3-[2-[1-methyl-4-[(2E)-2-[(3-methylpentan-2-ylideneamino)methylidene]but-3-enoxy]cyclohexyl]ethyl]-5,11-dioxodocosa-7,15,17,19-tetraenal

(7E,15E,17E,19E)-9-cyclopropyl-22-[(6R)-6-hydroxy-6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]-21-methoxy-6,8,12,14,20-pentamethyl-3-[2-[1-methyl-4-[(2E)-2-[(3-methylpentan-2-ylideneamino)methylidene]but-3-enoxy]cyclohexyl]ethyl]-5,11-dioxodocosa-7,15,17,19-tetraenal (PubChem CID 170144950) has the molecular formula C63H98N2O9 and a molecular weight of 1027.48 g/mol. Its IUPAC name is (7E,15E,17E,19E)-9-cyclopropyl-22-[(6R)-6-hydroxy-6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]-21-methoxy-6,8,12,14,20-pentamethyl-3-[2-[1-methyl-4-[(2E)-2-[(3-methylpentan-2-ylideneamino)methylidene]but-3-enoxy]cyclohexyl]ethyl]-5,11-dioxodocosa-7,15,17,19-tetraenal.

Molecular Properties

Compound Name(7E,15E,17E,19E)-9-cyclopropyl-22-[(6R)-6-hydroxy-6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]-21-methoxy-6,8,12,14,20-pentamethyl-3-[2-[1-methyl-4-[(2E)-2-[(3-methylpentan-2-ylideneamino)methylidene]but-3-enoxy]cyclohexyl]ethyl]-5,11-dioxodocosa-7,15,17,19-tetraenal
PubChem CID170144950
Molecular FormulaC63H98N2O9
Molecular Weight1027.48 g/mol
Exact Mass1026.73
IUPAC Name(7E,15E,17E,19E)-9-cyclopropyl-22-[(6R)-6-hydroxy-6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]-21-methoxy-6,8,12,14,20-pentamethyl-3-[2-[1-methyl-4-[(2E)-2-[(3-methylpentan-2-ylideneamino)methylidene]but-3-enoxy]cyclohexyl]ethyl]-5,11-dioxodocosa-7,15,17,19-tetraenal
SMILESC=C/C(=C\N=C(/C)C(C)CC)COC1CCC(C)(CCC(CC=O)CC(=O)C(C)/C=C(\C)C(CC(=O)C(C)CC(C)/C=C/C=C/C=C(\C)C(CC2CCC[C@](O)(C(=O)C(=O)N3CCCCC3)O2)OC)C2CC2)CC1
InChIInChI=1S/C63H98N2O9/c1-12-45(4)50(9)64-42-51(13-2)43-73-54-27-32-62(10,33-28-54)31-26-52(29-36-66)39-57(67)49(8)38-47(6)56(53-24-25-53)41-58(68)48(7)37-44(3)21-16-14-17-22-46(5)59(72-11)40-55-23-20-30-63(71,74-55)60(69)61(70)65-34-18-15-19-35-65/h13-14,16-17,21-22,36,38,42,44-45,48-49,52-56,59,71H,2,12,15,18-20,23-35,37,39-41,43H2,1,3-11H3/b17-14+,21-16+,46-22+,47-38+,51-42+,64-50+/t44?,45?,48?,49?,52?,54?,55?,56?,59?,62?,63-/m1/s1
InChIKeyMXPCDOAIAMRGAK-CZADUTPXSA-N
XLogP13.01
TPSA148.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.48
LogP ≤ 513.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (7E,15E,17E,19E)-9-cyclopropyl-22-[(6R)-6-hydroxy-6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]-21-methoxy-6,8,12,14,20-pentamethyl-3-[2-[1-methyl-4-[(2E)-2-[(3-methylpentan-2-ylideneamino)methylidene]but-3-enoxy]cyclohexyl]ethyl]-5,11-dioxodocosa-7,15,17,19-tetraenal with MolForge

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Related Compounds

[(7E,15E,17E,19E)-9-hydroxy-21-methoxy-1-(4-methoxycyclohexyl)-6,8,12,14,20-pentamethyl-5,11-dioxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate
CID 170144368
(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,6R,7E,9S,12R,14S,15E,17E,19E)-9-hydroxy-22-[(2S,5R,6R)-6-hydroxy-5-methyl-6-[2-oxo-2-[(2S)-2-prop-2-enoylpiperidin-1-yl]acetyl]oxan-2-yl]-1-[(1S,3S)-3-methoxycyclohexyl]-2,6,8,12,14,20-hexamethyldocosa-7,15,17,19-tetraene-5,11-dione
CID 142968577
[(2R)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2,6,8-trimethyl-5,9-dioxonona-3,6-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-6-[(2S,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxotrideca-3,5,7-trienyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 91290936
[(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
[(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-[(3E,5E,7E,9S,11R,13R,14R,15E,17R,21S)-14-hydroxy-13-methoxy-22-[(1S,3S)-3-methoxycyclohexyl]-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methanol
CID 167459433
(7E,14S,15E,17E,19E)-9-hydroxy-1-(3-methoxycyclohexyl)-2,8,12,14,20-pentamethyldocosa-7,15,17,19-tetraene-5,11-dione
CID 170209426
[(4aS,7S,8S,8aS)-4,4,7,8a-tetramethyl-8-[(3S)-3-methylpent-4-enoyl]-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 3-piperidin-1-ylbutanoate
CID 70396949
(5Z,7Z)-3-butyl-4-methyldeca-5,7,9-trien-2-one;3-cyclopropylpentan-2-one;ethane;(3Z)-4-ethyl-3-ethylidenehexan-2-one;3-(1-methylcyclohexyl)hexan-2-one;4-methylhexan-2-one;propane
CID 143354953
[(3R,6S,7E,9S,12R,14S,15E,17E,19E,21S)-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[6-[[3-(2-amino-1,3-benzoxazol-5-yl)-4-(dimethylamino)pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]cyclohexyl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-11-oxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate
CID 170104120

Frequently Asked Questions

What is the IUPAC name of (7E,15E,17E,19E)-9-cyclopropyl-22-[(6R)-6-hydroxy-6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]-21-methoxy-6,8,12,14,20-pentamethyl-3-[2-[1-methyl-4-[(2E)-2-[(3-methylpentan-2-ylideneamino)methylidene]but-3-enoxy]cyclohexyl]ethyl]-5,11-dioxodocosa-7,15,17,19-tetraenal?
The IUPAC name of (7E,15E,17E,19E)-9-cyclopropyl-22-[(6R)-6-hydroxy-6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]-21-methoxy-6,8,12,14,20-pentamethyl-3-[2-[1-methyl-4-[(2E)-2-[(3-methylpentan-2-ylideneamino)methylidene]but-3-enoxy]cyclohexyl]ethyl]-5,11-dioxodocosa-7,15,17,19-tetraenal (CID 170144950) is (7E,15E,17E,19E)-9-cyclopropyl-22-[(6R)-6-hydroxy-6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]-21-methoxy-6,8,12,14,20-pentamethyl-3-[2-[1-methyl-4-[(2E)-2-[(3-methylpentan-2-ylideneamino)methylidene]but-3-enoxy]cyclohexyl]ethyl]-5,11-dioxodocosa-7,15,17,19-tetraenal.
What is the SMILES notation for (7E,15E,17E,19E)-9-cyclopropyl-22-[(6R)-6-hydroxy-6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]-21-methoxy-6,8,12,14,20-pentamethyl-3-[2-[1-methyl-4-[(2E)-2-[(3-methylpentan-2-ylideneamino)methylidene]but-3-enoxy]cyclohexyl]ethyl]-5,11-dioxodocosa-7,15,17,19-tetraenal?
The canonical SMILES for (7E,15E,17E,19E)-9-cyclopropyl-22-[(6R)-6-hydroxy-6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]-21-methoxy-6,8,12,14,20-pentamethyl-3-[2-[1-methyl-4-[(2E)-2-[(3-methylpentan-2-ylideneamino)methylidene]but-3-enoxy]cyclohexyl]ethyl]-5,11-dioxodocosa-7,15,17,19-tetraenal is C=C/C(=C\N=C(/C)C(C)CC)COC1CCC(C)(CCC(CC=O)CC(=O)C(C)/C=C(\C)C(CC(=O)C(C)CC(C)/C=C/C=C/C=C(\C)C(CC2CCC[C@](O)(C(=O)C(=O)N3CCCCC3)O2)OC)C2CC2)CC1.
What is the InChIKey of (7E,15E,17E,19E)-9-cyclopropyl-22-[(6R)-6-hydroxy-6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]-21-methoxy-6,8,12,14,20-pentamethyl-3-[2-[1-methyl-4-[(2E)-2-[(3-methylpentan-2-ylideneamino)methylidene]but-3-enoxy]cyclohexyl]ethyl]-5,11-dioxodocosa-7,15,17,19-tetraenal?
The InChIKey is MXPCDOAIAMRGAK-CZADUTPXSA-N. The full InChI is InChI=1S/C63H98N2O9/c1-12-45(4)50(9)64-42-51(13-2)43-73-54-27-32-62(10,33-28-54)31-26-52(29-36-66)39-57(67)49(8)38-47(6)56(53-24-25-53)41-58(68)48(7)37-44(3)21-16-14-17-22-46(5)59(72-11)40-55-23-20-30-63(71,74-55)60(69)61(70)65-34-18-15-19-35-65/h13-14,16-17,21-22,36,38,42,44-45,48-49,52-56,59,71H,2,12,15,18-20,23-35,37,39-41,43H2,1,3-11H3/b17-14+,21-16+,46-22+,47-38+,51-42+,64-50+/t44?,45?,48?,49?,52?,54?,55?,56?,59?,62?,63-/m1/s1.
What are the key properties of (7E,15E,17E,19E)-9-cyclopropyl-22-[(6R)-6-hydroxy-6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]-21-methoxy-6,8,12,14,20-pentamethyl-3-[2-[1-methyl-4-[(2E)-2-[(3-methylpentan-2-ylideneamino)methylidene]but-3-enoxy]cyclohexyl]ethyl]-5,11-dioxodocosa-7,15,17,19-tetraenal?
(7E,15E,17E,19E)-9-cyclopropyl-22-[(6R)-6-hydroxy-6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]-21-methoxy-6,8,12,14,20-pentamethyl-3-[2-[1-methyl-4-[(2E)-2-[(3-methylpentan-2-ylideneamino)methylidene]but-3-enoxy]cyclohexyl]ethyl]-5,11-dioxodocosa-7,15,17,19-tetraenal has a molecular weight of 1027.48 g/mol, XLogP of 13.01, 32 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,15E,17E,19E)-9-cyclopropyl-22-[(6R)-6-hydroxy-6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]-21-methoxy-6,8,12,14,20-pentamethyl-3-[2-[1-methyl-4-[(2E)-2-[(3-methylpentan-2-ylideneamino)methylidene]but-3-enoxy]cyclohexyl]ethyl]-5,11-dioxodocosa-7,15,17,19-tetraenal is sourced from PubChem (CID 170144950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).