[(1S)-1-[[3-[[(6aS)-11-acetyloxy-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-8-yl]oxy]-4-methoxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] acetate

C43H47NO10 — CID 11803095

IUPAC[(1S)-1-[[3-[[(6aS)-11-acetyloxy-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-8-yl]oxy]-4-methoxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] acetate
SMILESCOc1cc2c(cc1OC(C)=O)[C@H](Cc1ccc(OC)c(Oc3cc(OC)c(OC(C)=O)c4c3C[C@@H]3CCCc5cc(OC)c(OC)c-4c53)c1)N(C)CC2
InChIInChI=1S/C43H47NO10/c1-23(45)52-36-21-29-26(19-34(36)48-5)14-15-44(3)31(29)16-25-12-13-32(47-4)35(17-25)54-33-22-38(50-7)43(53-24(2)46)40-30(33)18-27-10-9-11-28-20-37(49-6)42(51-8)41(40)39(27)28/h12-13,17,19-22,27,31H,9-11,14-16,18H2,1-8H3/t27-,31-/m0/s1
InChIKeyUMKCVJASADIHHC-DHIFEGFHSA-N
MW737.85 g/mol
LogP7.79
Rot. Bonds11

About [(1S)-1-[[3-[[(6aS)-11-acetyloxy-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-8-yl]oxy]-4-methoxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] acetate

[(1S)-1-[[3-[[(6aS)-11-acetyloxy-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-8-yl]oxy]-4-methoxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] acetate (PubChem CID 11803095) has the molecular formula C43H47NO10 and a molecular weight of 737.85 g/mol. Its IUPAC name is [(1S)-1-[[3-[[(6aS)-11-acetyloxy-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-8-yl]oxy]-4-methoxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] acetate.

Molecular Properties

Compound Name[(1S)-1-[[3-[[(6aS)-11-acetyloxy-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-8-yl]oxy]-4-methoxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] acetate
PubChem CID11803095
Molecular FormulaC43H47NO10
Molecular Weight737.85 g/mol
Exact Mass737.32
IUPAC Name[(1S)-1-[[3-[[(6aS)-11-acetyloxy-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-8-yl]oxy]-4-methoxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] acetate
SMILESCOc1cc2c(cc1OC(C)=O)[C@H](Cc1ccc(OC)c(Oc3cc(OC)c(OC(C)=O)c4c3C[C@@H]3CCCc5cc(OC)c(OC)c-4c53)c1)N(C)CC2
InChIInChI=1S/C43H47NO10/c1-23(45)52-36-21-29-26(19-34(36)48-5)14-15-44(3)31(29)16-25-12-13-32(47-4)35(17-25)54-33-22-38(50-7)43(53-24(2)46)40-30(33)18-27-10-9-11-28-20-37(49-6)42(51-8)41(40)39(27)28/h12-13,17,19-22,27,31H,9-11,14-16,18H2,1-8H3/t27-,31-/m0/s1
InChIKeyUMKCVJASADIHHC-DHIFEGFHSA-N
XLogP7.79
TPSA111.22 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.85
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S)-1-[[3-[[(6aS)-11-acetyloxy-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-8-yl]oxy]-4-methoxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] acetate with MolForge

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Related Compounds

7-[5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2,3-dimethoxyphenoxy]-1-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 162917939
(1S)-1-[[4-[5-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-5-ol
CID 102402634
1-[[3-[2-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-4,5-dimethoxyphenoxy]-4-methoxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
CID 162952977
(6aS)-8-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CID 102402055
(1S)-6,7-dimethoxy-1-[[4-methoxy-3-[4-[[(1S)-6-methoxy-2,7-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-2,8-dimethyl-3,4-dihydro-1H-isoquinoline
CID 90348372
[6-methoxy-8-[[6-methoxy-8-[[6-methoxy-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-7-yl] acetate
CID 91667798
(6aS)-9-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3-dimethoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol
CID 42649044
4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-hydroxyphenyl]phenol
CID 102154059
(1S)-1-[[4-[3-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 132821036
1-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10430189
8-[4-[(5-hydroxy-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol
CID 85237477
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-(trideuteriomethyl)-3,4-dihydro-1H-isoquinoline
CID 171394806

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[[3-[[(6aS)-11-acetyloxy-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-8-yl]oxy]-4-methoxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] acetate?
The IUPAC name of [(1S)-1-[[3-[[(6aS)-11-acetyloxy-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-8-yl]oxy]-4-methoxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] acetate (CID 11803095) is [(1S)-1-[[3-[[(6aS)-11-acetyloxy-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-8-yl]oxy]-4-methoxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] acetate.
What is the SMILES notation for [(1S)-1-[[3-[[(6aS)-11-acetyloxy-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-8-yl]oxy]-4-methoxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] acetate?
The canonical SMILES for [(1S)-1-[[3-[[(6aS)-11-acetyloxy-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-8-yl]oxy]-4-methoxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] acetate is COc1cc2c(cc1OC(C)=O)[C@H](Cc1ccc(OC)c(Oc3cc(OC)c(OC(C)=O)c4c3C[C@@H]3CCCc5cc(OC)c(OC)c-4c53)c1)N(C)CC2.
What is the InChIKey of [(1S)-1-[[3-[[(6aS)-11-acetyloxy-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-8-yl]oxy]-4-methoxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] acetate?
The InChIKey is UMKCVJASADIHHC-DHIFEGFHSA-N. The full InChI is InChI=1S/C43H47NO10/c1-23(45)52-36-21-29-26(19-34(36)48-5)14-15-44(3)31(29)16-25-12-13-32(47-4)35(17-25)54-33-22-38(50-7)43(53-24(2)46)40-30(33)18-27-10-9-11-28-20-37(49-6)42(51-8)41(40)39(27)28/h12-13,17,19-22,27,31H,9-11,14-16,18H2,1-8H3/t27-,31-/m0/s1.
What are the key properties of [(1S)-1-[[3-[[(6aS)-11-acetyloxy-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-8-yl]oxy]-4-methoxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] acetate?
[(1S)-1-[[3-[[(6aS)-11-acetyloxy-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-8-yl]oxy]-4-methoxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] acetate has a molecular weight of 737.85 g/mol, XLogP of 7.79, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[[3-[[(6aS)-11-acetyloxy-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-8-yl]oxy]-4-methoxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl] acetate is sourced from PubChem (CID 11803095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).