methyl (E,5S,6R)-8-[1-[(1S)-2-butyl-1-hydroxy-5-methylheptyl]isoquinolin-4-yl]-5,6-dihydroxyoct-7-enoate

C30H45NO5 — CID 142289123

IUPACmethyl (E,5S,6R)-8-[1-[(1S)-2-butyl-1-hydroxy-5-methylheptyl]isoquinolin-4-yl]-5,6-dihydroxyoct-7-enoate
SMILESCCCCC(CCC(C)CC)[C@H](O)c1ncc(/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC)c2ccccc12
InChIInChI=1S/C30H45NO5/c1-5-7-11-22(17-16-21(3)6-2)30(35)29-25-13-9-8-12-24(25)23(20-31-29)18-19-27(33)26(32)14-10-15-28(34)36-4/h8-9,12-13,18-22,26-27,30,32-33,35H,5-7,10-11,14-17H2,1-4H3/b19-18+/t21?,22?,26-,27+,30-/m0/s1
InChIKeyFDUUJCNZYNJDBM-NPABGUKWSA-N
MW499.69 g/mol
LogP5.98
Rot. Bonds16

About methyl (E,5S,6R)-8-[1-[(1S)-2-butyl-1-hydroxy-5-methylheptyl]isoquinolin-4-yl]-5,6-dihydroxyoct-7-enoate

methyl (E,5S,6R)-8-[1-[(1S)-2-butyl-1-hydroxy-5-methylheptyl]isoquinolin-4-yl]-5,6-dihydroxyoct-7-enoate (PubChem CID 142289123) has the molecular formula C30H45NO5 and a molecular weight of 499.69 g/mol. Its IUPAC name is methyl (E,5S,6R)-8-[1-[(1S)-2-butyl-1-hydroxy-5-methylheptyl]isoquinolin-4-yl]-5,6-dihydroxyoct-7-enoate.

Molecular Properties

Compound Namemethyl (E,5S,6R)-8-[1-[(1S)-2-butyl-1-hydroxy-5-methylheptyl]isoquinolin-4-yl]-5,6-dihydroxyoct-7-enoate
PubChem CID142289123
Molecular FormulaC30H45NO5
Molecular Weight499.69 g/mol
Exact Mass499.33
IUPAC Namemethyl (E,5S,6R)-8-[1-[(1S)-2-butyl-1-hydroxy-5-methylheptyl]isoquinolin-4-yl]-5,6-dihydroxyoct-7-enoate
SMILESCCCCC(CCC(C)CC)[C@H](O)c1ncc(/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC)c2ccccc12
InChIInChI=1S/C30H45NO5/c1-5-7-11-22(17-16-21(3)6-2)30(35)29-25-13-9-8-12-24(25)23(20-31-29)18-19-27(33)26(32)14-10-15-28(34)36-4/h8-9,12-13,18-22,26-27,30,32-33,35H,5-7,10-11,14-17H2,1-4H3/b19-18+/t21?,22?,26-,27+,30-/m0/s1
InChIKeyFDUUJCNZYNJDBM-NPABGUKWSA-N
XLogP5.98
TPSA99.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.69
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (E,5S,6R)-5,6-dihydroxy-8-[4-(1-hydroxyhexyl)quinolin-3-yl]oct-7-enoate
CID 146890119
methyl (E,5S)-7-[2-[(E,3S,4R)-3,4-dihydroxynon-1-enyl]phenyl]-5-hydroxyhept-6-enoate
CID 155596130
methyl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]pyrimidin-5-yl]oct-7-enoate
CID 134275761
methyl (E,5S,6R)-5,6-dihydroxy-8-[4-[(1R)-1-hydroxyhexyl]-3-pyridinyl]oct-7-enoate
CID 46830367
methyl (5S,6R)-5,6-dihydroxy-8-[3-(3-hydroxyoct-1-enyl)phenyl]oct-7-enoate
CID 66735812
methyl (5S,6R)-8-[2-[(1S)-2-(4-fluorophenoxy)-1-hydroxyethyl]phenyl]-5,6-dihydroxyoct-7-enoate
CID 123450596
methyl (E,5S,6R)-5,6-dihydroxy-8-[3-[(3R)-3-hydroxyoctyl]phenyl]oct-7-enoate
CID 129271961
methyl (E)-5,6-dihydroxy-8-[5-[(1R)-1-hydroxyhexyl]-1,2-dimethylimidazol-4-yl]oct-7-enoate
CID 153325155
iodomethyl (E,5S)-7-[2-[(1E,3E,5R,6S)-5,6-dihydroxyundeca-1,3-dienyl]phenyl]-5-hydroxyhept-6-enoate
CID 89085812
methyl (E)-9,10,13-trihydroxyoctadec-11-enoate
CID 10315496
methyl (E,9R,12R,13R)-9,12,13-trihydroxyoctadec-10-enoate
CID 14191893
methyl (5S,6Z,8Z,10E,12E,14R,15S)-5,14,15-trihydroxyicosa-6,8,10,12-tetraenoate
CID 14394172

Frequently Asked Questions

What is the IUPAC name of methyl (E,5S,6R)-8-[1-[(1S)-2-butyl-1-hydroxy-5-methylheptyl]isoquinolin-4-yl]-5,6-dihydroxyoct-7-enoate?
The IUPAC name of methyl (E,5S,6R)-8-[1-[(1S)-2-butyl-1-hydroxy-5-methylheptyl]isoquinolin-4-yl]-5,6-dihydroxyoct-7-enoate (CID 142289123) is methyl (E,5S,6R)-8-[1-[(1S)-2-butyl-1-hydroxy-5-methylheptyl]isoquinolin-4-yl]-5,6-dihydroxyoct-7-enoate.
What is the SMILES notation for methyl (E,5S,6R)-8-[1-[(1S)-2-butyl-1-hydroxy-5-methylheptyl]isoquinolin-4-yl]-5,6-dihydroxyoct-7-enoate?
The canonical SMILES for methyl (E,5S,6R)-8-[1-[(1S)-2-butyl-1-hydroxy-5-methylheptyl]isoquinolin-4-yl]-5,6-dihydroxyoct-7-enoate is CCCCC(CCC(C)CC)[C@H](O)c1ncc(/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC)c2ccccc12.
What is the InChIKey of methyl (E,5S,6R)-8-[1-[(1S)-2-butyl-1-hydroxy-5-methylheptyl]isoquinolin-4-yl]-5,6-dihydroxyoct-7-enoate?
The InChIKey is FDUUJCNZYNJDBM-NPABGUKWSA-N. The full InChI is InChI=1S/C30H45NO5/c1-5-7-11-22(17-16-21(3)6-2)30(35)29-25-13-9-8-12-24(25)23(20-31-29)18-19-27(33)26(32)14-10-15-28(34)36-4/h8-9,12-13,18-22,26-27,30,32-33,35H,5-7,10-11,14-17H2,1-4H3/b19-18+/t21?,22?,26-,27+,30-/m0/s1.
What are the key properties of methyl (E,5S,6R)-8-[1-[(1S)-2-butyl-1-hydroxy-5-methylheptyl]isoquinolin-4-yl]-5,6-dihydroxyoct-7-enoate?
methyl (E,5S,6R)-8-[1-[(1S)-2-butyl-1-hydroxy-5-methylheptyl]isoquinolin-4-yl]-5,6-dihydroxyoct-7-enoate has a molecular weight of 499.69 g/mol, XLogP of 5.98, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S,6R)-8-[1-[(1S)-2-butyl-1-hydroxy-5-methylheptyl]isoquinolin-4-yl]-5,6-dihydroxyoct-7-enoate is sourced from PubChem (CID 142289123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).