[4-[[(8S,13aR)-2,3,10,11-tetraacetyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-8-yl]methyl]phenyl] acetate

C34H33NO10 — CID 10603839

IUPAC[4-[[(8S,13aR)-2,3,10,11-tetraacetyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-8-yl]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C[C@H]2c3cc(OC(C)=O)c(OC(C)=O)cc3C[C@@H]3c4cc(OC(C)=O)c(OC(C)=O)cc4CCN32)cc1
InChIInChI=1S/C34H33NO10/c1-18(36)41-26-8-6-23(7-9-26)12-29-28-17-34(45-22(5)40)32(43-20(3)38)15-25(28)13-30-27-16-33(44-21(4)39)31(42-19(2)37)14-24(27)10-11-35(29)30/h6-9,14-17,29-30H,10-13H2,1-5H3/t29-,30+/m0/s1
InChIKeyGFABDGCNJRHKIB-XZWHSSHBSA-N
MW615.64 g/mol
LogP4.75
Rot. Bonds7

About [4-[[(8S,13aR)-2,3,10,11-tetraacetyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-8-yl]methyl]phenyl] acetate

[4-[[(8S,13aR)-2,3,10,11-tetraacetyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-8-yl]methyl]phenyl] acetate (PubChem CID 10603839) has the molecular formula C34H33NO10 and a molecular weight of 615.64 g/mol. Its IUPAC name is [4-[[(8S,13aR)-2,3,10,11-tetraacetyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-8-yl]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[(8S,13aR)-2,3,10,11-tetraacetyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-8-yl]methyl]phenyl] acetate
PubChem CID10603839
Molecular FormulaC34H33NO10
Molecular Weight615.64 g/mol
Exact Mass615.21
IUPAC Name[4-[[(8S,13aR)-2,3,10,11-tetraacetyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-8-yl]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C[C@H]2c3cc(OC(C)=O)c(OC(C)=O)cc3C[C@@H]3c4cc(OC(C)=O)c(OC(C)=O)cc4CCN32)cc1
InChIInChI=1S/C34H33NO10/c1-18(36)41-26-8-6-23(7-9-26)12-29-28-17-34(45-22(5)40)32(43-20(3)38)15-25(28)13-30-27-16-33(44-21(4)39)31(42-19(2)37)14-24(27)10-11-35(29)30/h6-9,14-17,29-30H,10-13H2,1-5H3/t29-,30+/m0/s1
InChIKeyGFABDGCNJRHKIB-XZWHSSHBSA-N
XLogP4.75
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.64
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[[(8S,13aR)-2,3,10,11-tetraacetyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-8-yl]methyl]phenyl] acetate with MolForge

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Related Compounds

[4-[(2,3,10,11-tetraacetyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-8-yl)methyl]phenyl] acetate
CID 85202353
(12-acetyloxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-5-yl) acetate
CID 91747922
1-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10430189
2-[6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-(naphthalen-1-ylmethyl)acetamide
CID 22742684
[2-acetyloxy-4-[(1-methylpyrrolidin-2-yl)methyl]phenyl] acetate
CID 23452567
(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
[(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
(8R,13aS)-8-benzyl-3-(hydroxymethyl)-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
CID 118000341
2-[[3,9-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl]oxy]oxane-3,4,5-triol
CID 162949254
(2,3,9-tribenzoyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl) benzoate
CID 45117763
[(1S,12S)-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-16-yl] acetate
CID 11122143
2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 22742567

Frequently Asked Questions

What is the IUPAC name of [4-[[(8S,13aR)-2,3,10,11-tetraacetyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-8-yl]methyl]phenyl] acetate?
The IUPAC name of [4-[[(8S,13aR)-2,3,10,11-tetraacetyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-8-yl]methyl]phenyl] acetate (CID 10603839) is [4-[[(8S,13aR)-2,3,10,11-tetraacetyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-8-yl]methyl]phenyl] acetate.
What is the SMILES notation for [4-[[(8S,13aR)-2,3,10,11-tetraacetyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-8-yl]methyl]phenyl] acetate?
The canonical SMILES for [4-[[(8S,13aR)-2,3,10,11-tetraacetyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-8-yl]methyl]phenyl] acetate is CC(=O)Oc1ccc(C[C@H]2c3cc(OC(C)=O)c(OC(C)=O)cc3C[C@@H]3c4cc(OC(C)=O)c(OC(C)=O)cc4CCN32)cc1.
What is the InChIKey of [4-[[(8S,13aR)-2,3,10,11-tetraacetyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-8-yl]methyl]phenyl] acetate?
The InChIKey is GFABDGCNJRHKIB-XZWHSSHBSA-N. The full InChI is InChI=1S/C34H33NO10/c1-18(36)41-26-8-6-23(7-9-26)12-29-28-17-34(45-22(5)40)32(43-20(3)38)15-25(28)13-30-27-16-33(44-21(4)39)31(42-19(2)37)14-24(27)10-11-35(29)30/h6-9,14-17,29-30H,10-13H2,1-5H3/t29-,30+/m0/s1.
What are the key properties of [4-[[(8S,13aR)-2,3,10,11-tetraacetyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-8-yl]methyl]phenyl] acetate?
[4-[[(8S,13aR)-2,3,10,11-tetraacetyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-8-yl]methyl]phenyl] acetate has a molecular weight of 615.64 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(8S,13aR)-2,3,10,11-tetraacetyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-8-yl]methyl]phenyl] acetate is sourced from PubChem (CID 10603839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).