[(1R,4aR,8aS)-6-hydroxy-7-methoxy-1-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl]-[25-[(1S)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methanone

C44H52N2O12 — CID 129426892

IUPAC[(1R,4aR,8aS)-6-hydroxy-7-methoxy-1-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl]-[25-[(1S)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methanone
SMILESCOC1=C[C@@H]2[C@H](C=C1O)CCN(C(=O)c1ccc3c(c1)OCCOCCOc1cc(C(=O)N4CCc5cc(O)c(OC)cc5[C@@H]4C)ccc1OCCOCCO3)[C@@H]2C
InChIInChI=1S/C44H52N2O12/c1-27-33-25-39(51-3)35(47)21-29(33)9-11-45(27)43(49)31-5-7-37-41(23-31)57-19-15-54-16-20-58-42-24-32(6-8-38(42)56-18-14-53-13-17-55-37)44(50)46-12-10-30-22-36(48)40(52-4)26-34(30)28(46)2/h5-8,21-29,33,47-48H,9-20H2,1-4H3/t27-,28+,29+,33+/m1/s1
InChIKeyXOLZUPYPIFWWOF-GQPDOWDHSA-N
MW800.90 g/mol
LogP5.88
Rot. Bonds4

About [(1R,4aR,8aS)-6-hydroxy-7-methoxy-1-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl]-[25-[(1S)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methanone

[(1R,4aR,8aS)-6-hydroxy-7-methoxy-1-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl]-[25-[(1S)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methanone (PubChem CID 129426892) has the molecular formula C44H52N2O12 and a molecular weight of 800.90 g/mol. Its IUPAC name is [(1R,4aR,8aS)-6-hydroxy-7-methoxy-1-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl]-[25-[(1S)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methanone.

Molecular Properties

Compound Name[(1R,4aR,8aS)-6-hydroxy-7-methoxy-1-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl]-[25-[(1S)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methanone
PubChem CID129426892
Molecular FormulaC44H52N2O12
Molecular Weight800.90 g/mol
Exact Mass800.35
IUPAC Name[(1R,4aR,8aS)-6-hydroxy-7-methoxy-1-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl]-[25-[(1S)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methanone
SMILESCOC1=C[C@@H]2[C@H](C=C1O)CCN(C(=O)c1ccc3c(c1)OCCOCCOc1cc(C(=O)N4CCc5cc(O)c(OC)cc5[C@@H]4C)ccc1OCCOCCO3)[C@@H]2C
InChIInChI=1S/C44H52N2O12/c1-27-33-25-39(51-3)35(47)21-29(33)9-11-45(27)43(49)31-5-7-37-41(23-31)57-19-15-54-16-20-58-42-24-32(6-8-38(42)56-18-14-53-13-17-55-37)44(50)46-12-10-30-22-36(48)40(52-4)26-34(30)28(46)2/h5-8,21-29,33,47-48H,9-20H2,1-4H3/t27-,28+,29+,33+/m1/s1
InChIKeyXOLZUPYPIFWWOF-GQPDOWDHSA-N
XLogP5.88
TPSA154.92 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.90
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(1R,4aR,8aS)-6-hydroxy-7-methoxy-1-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl]-[25-[(1S)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dauricine
CID 73400
Liensinine
CID 160644
Neferine
CID 159654
Daurisoline
CID 51106
(+)-Isoliensinine
CID 5274591
(1R)-1,2,3,4-Tetrahydro-1-((4-(2-hydroxy-5-(((1R)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)phenyl)methyl)-6-methoxy-2-methyl-7-isoquinolinol
CID 159911
4-((6,7-Dimethoxy-2-Methyl-3,4-Dihydro-1H-Isoquinolin-1-Yl)Methyl)-2-((6-Methoxy-1-((4-Methoxyphenyl)Methyl)-2-Methyl-3,4-Dihydro-1H-Isoquinolin-7-Yl)Oxy)Phenol
CID 398793
(+)-(1R,1'S)-berbamunine hydrochloride
CID 44584679
3-[2-({[1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-methylbutyl]amino}carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017116
3,4-Dihydro-7-hydroxy-6-methoxy-2-methyl-1(2H)-isoquinolinone
CID 89048
Grisabutine
CID 12300056
(1S)-1,2,3,4-Tetrahydro-1-((4-(2-hydroxy-5-(((1R)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)phenyl)methyl)-6-methoxy-2-methyl-7-isoquinolinol
CID 440585

Frequently Asked Questions

What is the IUPAC name of [(1R,4aR,8aS)-6-hydroxy-7-methoxy-1-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl]-[25-[(1S)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methanone?
The IUPAC name of [(1R,4aR,8aS)-6-hydroxy-7-methoxy-1-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl]-[25-[(1S)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methanone (CID 129426892) is [(1R,4aR,8aS)-6-hydroxy-7-methoxy-1-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl]-[25-[(1S)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methanone.
What is the SMILES notation for [(1R,4aR,8aS)-6-hydroxy-7-methoxy-1-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl]-[25-[(1S)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methanone?
The canonical SMILES for [(1R,4aR,8aS)-6-hydroxy-7-methoxy-1-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl]-[25-[(1S)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methanone is COC1=C[C@@H]2[C@H](C=C1O)CCN(C(=O)c1ccc3c(c1)OCCOCCOc1cc(C(=O)N4CCc5cc(O)c(OC)cc5[C@@H]4C)ccc1OCCOCCO3)[C@@H]2C.
What is the InChIKey of [(1R,4aR,8aS)-6-hydroxy-7-methoxy-1-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl]-[25-[(1S)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methanone?
The InChIKey is XOLZUPYPIFWWOF-GQPDOWDHSA-N. The full InChI is InChI=1S/C44H52N2O12/c1-27-33-25-39(51-3)35(47)21-29(33)9-11-45(27)43(49)31-5-7-37-41(23-31)57-19-15-54-16-20-58-42-24-32(6-8-38(42)56-18-14-53-13-17-55-37)44(50)46-12-10-30-22-36(48)40(52-4)26-34(30)28(46)2/h5-8,21-29,33,47-48H,9-20H2,1-4H3/t27-,28+,29+,33+/m1/s1.
What are the key properties of [(1R,4aR,8aS)-6-hydroxy-7-methoxy-1-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl]-[25-[(1S)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methanone?
[(1R,4aR,8aS)-6-hydroxy-7-methoxy-1-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl]-[25-[(1S)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methanone has a molecular weight of 800.90 g/mol, XLogP of 5.88, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aR,8aS)-6-hydroxy-7-methoxy-1-methyl-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl]-[25-[(1S)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methanone is sourced from PubChem (CID 129426892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).