deuterium monohydride;(2,5-dioxopyrrolidin-1-yl) (2E,5S,6R,7E)-5-[(2S)-2-(2,2-dimethylbutanoyloxy)-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoate;methane

C33H51NO8 — CID 159041664

IUPACdeuterium monohydride;(2,5-dioxopyrrolidin-1-yl) (2E,5S,6R,7E)-5-[(2S)-2-(2,2-dimethylbutanoyloxy)-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoate;methane
SMILESC.C.CCC(C)(C)C(=O)O[C@@H](CC(C)C)C(=O)O[C@@H](C/C=C/C(=O)ON1C(=O)CCC1=O)[C@H](C)/C=C/c1ccccc1.[H][2H]
InChIInChI=1S/C31H41NO8.2CH4.H2/c1-7-31(5,6)30(37)39-25(20-21(2)3)29(36)38-24(22(4)16-17-23-12-9-8-10-13-23)14-11-15-28(35)40-32-26(33)18-19-27(32)34;;;/h8-13,15-17,21-22,24-25H,7,14,18-20H2,1-6H3;2*1H4;1H/b15-11+,17-16+;;;/t22-,24+,25+;;;/m1.../s1/i;;;1+1
InChIKeyJWDBSJSRDDGLFL-BACXFOGESA-N
MW590.78 g/mol
LogP6.71
Rot. Bonds14

About deuterium monohydride;(2,5-dioxopyrrolidin-1-yl) (2E,5S,6R,7E)-5-[(2S)-2-(2,2-dimethylbutanoyloxy)-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoate;methane

deuterium monohydride;(2,5-dioxopyrrolidin-1-yl) (2E,5S,6R,7E)-5-[(2S)-2-(2,2-dimethylbutanoyloxy)-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoate;methane (PubChem CID 159041664) has the molecular formula C33H51NO8 and a molecular weight of 590.78 g/mol. Its IUPAC name is deuterium monohydride;(2,5-dioxopyrrolidin-1-yl) (2E,5S,6R,7E)-5-[(2S)-2-(2,2-dimethylbutanoyloxy)-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoate;methane.

Molecular Properties

Compound Namedeuterium monohydride;(2,5-dioxopyrrolidin-1-yl) (2E,5S,6R,7E)-5-[(2S)-2-(2,2-dimethylbutanoyloxy)-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoate;methane
PubChem CID159041664
Molecular FormulaC33H51NO8
Molecular Weight590.78 g/mol
Exact Mass590.37
IUPAC Namedeuterium monohydride;(2,5-dioxopyrrolidin-1-yl) (2E,5S,6R,7E)-5-[(2S)-2-(2,2-dimethylbutanoyloxy)-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoate;methane
SMILESC.C.CCC(C)(C)C(=O)O[C@@H](CC(C)C)C(=O)O[C@@H](C/C=C/C(=O)ON1C(=O)CCC1=O)[C@H](C)/C=C/c1ccccc1.[H][2H]
InChIInChI=1S/C31H41NO8.2CH4.H2/c1-7-31(5,6)30(37)39-25(20-21(2)3)29(36)38-24(22(4)16-17-23-12-9-8-10-13-23)14-11-15-28(35)40-32-26(33)18-19-27(32)34;;;/h8-13,15-17,21-22,24-25H,7,14,18-20H2,1-6H3;2*1H4;1H/b15-11+,17-16+;;;/t22-,24+,25+;;;/m1.../s1/i;;;1+1
InChIKeyJWDBSJSRDDGLFL-BACXFOGESA-N
XLogP6.71
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.78
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze deuterium monohydride;(2,5-dioxopyrrolidin-1-yl) (2E,5S,6R,7E)-5-[(2S)-2-(2,2-dimethylbutanoyloxy)-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoate;methane with MolForge

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) (2E,5S,6R,7E)-5-[(2S)-2-(2,2-dimethylbutanoyloxy)-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoate
CID 59936722
(2,5-dioxopyrrolidin-1-yl) (2E,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoate
CID 20612152
(2R)-2-[[(2E,5S,6R,7E)-5-[(2S)-2-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]-3-phenylpropanoic acid
CID 11802887
tert-butyl (2E,5S,6R,7E)-5-[(2S)-2-[(2R)-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-methylpropanoyl]oxy-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoate
CID 11343483
(2,5-dihydroxypyrrol-1-yl) (5S,6R)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoate
CID 54309711
2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
CID 74046505
bis(2,5-dioxopyrrolidin-1-yl) (Z)-but-2-enedioate
CID 121006912
tert-butyl (2E,5S,6R,7E)-8-(4-benzoylphenyl)-5-hydroxy-6-methylocta-2,7-dienoate
CID 101225778
ethyl (E,3S,4R)-3-acetyloxy-4-methyl-6-phenylhex-5-enoate
CID 11392142
(Z)-4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobut-2-enoic acid
CID 87272120
(2,5-dioxopyrrolidin-1-yl) (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate
CID 146567329
(2,5-dioxopyrrolidin-1-yl) (2R,3S)-3-acetyloxy-2-phenylbutanoate
CID 129177137

Frequently Asked Questions

What is the IUPAC name of deuterium monohydride;(2,5-dioxopyrrolidin-1-yl) (2E,5S,6R,7E)-5-[(2S)-2-(2,2-dimethylbutanoyloxy)-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoate;methane?
The IUPAC name of deuterium monohydride;(2,5-dioxopyrrolidin-1-yl) (2E,5S,6R,7E)-5-[(2S)-2-(2,2-dimethylbutanoyloxy)-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoate;methane (CID 159041664) is deuterium monohydride;(2,5-dioxopyrrolidin-1-yl) (2E,5S,6R,7E)-5-[(2S)-2-(2,2-dimethylbutanoyloxy)-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoate;methane.
What is the SMILES notation for deuterium monohydride;(2,5-dioxopyrrolidin-1-yl) (2E,5S,6R,7E)-5-[(2S)-2-(2,2-dimethylbutanoyloxy)-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoate;methane?
The canonical SMILES for deuterium monohydride;(2,5-dioxopyrrolidin-1-yl) (2E,5S,6R,7E)-5-[(2S)-2-(2,2-dimethylbutanoyloxy)-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoate;methane is C.C.CCC(C)(C)C(=O)O[C@@H](CC(C)C)C(=O)O[C@@H](C/C=C/C(=O)ON1C(=O)CCC1=O)[C@H](C)/C=C/c1ccccc1.[H][2H].
What is the InChIKey of deuterium monohydride;(2,5-dioxopyrrolidin-1-yl) (2E,5S,6R,7E)-5-[(2S)-2-(2,2-dimethylbutanoyloxy)-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoate;methane?
The InChIKey is JWDBSJSRDDGLFL-BACXFOGESA-N. The full InChI is InChI=1S/C31H41NO8.2CH4.H2/c1-7-31(5,6)30(37)39-25(20-21(2)3)29(36)38-24(22(4)16-17-23-12-9-8-10-13-23)14-11-15-28(35)40-32-26(33)18-19-27(32)34;;;/h8-13,15-17,21-22,24-25H,7,14,18-20H2,1-6H3;2*1H4;1H/b15-11+,17-16+;;;/t22-,24+,25+;;;/m1.../s1/i;;;1+1.
What are the key properties of deuterium monohydride;(2,5-dioxopyrrolidin-1-yl) (2E,5S,6R,7E)-5-[(2S)-2-(2,2-dimethylbutanoyloxy)-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoate;methane?
deuterium monohydride;(2,5-dioxopyrrolidin-1-yl) (2E,5S,6R,7E)-5-[(2S)-2-(2,2-dimethylbutanoyloxy)-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoate;methane has a molecular weight of 590.78 g/mol, XLogP of 6.71, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for deuterium monohydride;(2,5-dioxopyrrolidin-1-yl) (2E,5S,6R,7E)-5-[(2S)-2-(2,2-dimethylbutanoyloxy)-4-methylpentanoyl]oxy-6-methyl-8-phenylocta-2,7-dienoate;methane is sourced from PubChem (CID 159041664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).