2-[(7aR)-6-amino-3-(cyclopropylmethyl)-7-methoxy-9-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]prop-1-en-2-yloxy]-4,12-dimethyl-2,4,7,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol;ethane

C42H72N2O8 — CID 143710927

IUPAC2-[(7aR)-6-amino-3-(cyclopropylmethyl)-7-methoxy-9-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]prop-1-en-2-yloxy]-4,12-dimethyl-2,4,7,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol;ethane
SMILESC=C(COCCOCCOCCOC)Oc1ccc(C)c2c1O[C@H]1C(OC)C(N)(C(C)(O)C(C)(C)C)C=C3C(C)N(CC4CC4)CCC321.CC.CC
InChIInChI=1S/C38H60N2O8.2C2H6/c1-25-10-13-30(47-26(2)24-46-21-20-45-19-18-44-17-16-42-8)32-31(25)37-14-15-40(23-28-11-12-28)27(3)29(37)22-38(39,34(43-9)33(37)48-32)36(7,41)35(4,5)6;2*1-2/h10,13,22,27-28,33-34,41H,2,11-12,14-21,23-24,39H2,1,3-9H3;2*1-2H3/t27?,33-,34?,36?,37?,38?;;/m0../s1
InChIKeyMGORFLCHQXVSRE-QUMMYRGPSA-N
MW733.04 g/mol
LogP6.59
Rot. Bonds17

About 2-[(7aR)-6-amino-3-(cyclopropylmethyl)-7-methoxy-9-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]prop-1-en-2-yloxy]-4,12-dimethyl-2,4,7,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol;ethane

2-[(7aR)-6-amino-3-(cyclopropylmethyl)-7-methoxy-9-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]prop-1-en-2-yloxy]-4,12-dimethyl-2,4,7,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol;ethane (PubChem CID 143710927) has the molecular formula C42H72N2O8 and a molecular weight of 733.04 g/mol. Its IUPAC name is 2-[(7aR)-6-amino-3-(cyclopropylmethyl)-7-methoxy-9-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]prop-1-en-2-yloxy]-4,12-dimethyl-2,4,7,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol;ethane.

Molecular Properties

Compound Name2-[(7aR)-6-amino-3-(cyclopropylmethyl)-7-methoxy-9-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]prop-1-en-2-yloxy]-4,12-dimethyl-2,4,7,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol;ethane
PubChem CID143710927
Molecular FormulaC42H72N2O8
Molecular Weight733.04 g/mol
Exact Mass732.53
IUPAC Name2-[(7aR)-6-amino-3-(cyclopropylmethyl)-7-methoxy-9-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]prop-1-en-2-yloxy]-4,12-dimethyl-2,4,7,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol;ethane
SMILESC=C(COCCOCCOCCOC)Oc1ccc(C)c2c1O[C@H]1C(OC)C(N)(C(C)(O)C(C)(C)C)C=C3C(C)N(CC4CC4)CCC321.CC.CC
InChIInChI=1S/C38H60N2O8.2C2H6/c1-25-10-13-30(47-26(2)24-46-21-20-45-19-18-44-17-16-42-8)32-31(25)37-14-15-40(23-28-11-12-28)27(3)29(37)22-38(39,34(43-9)33(37)48-32)36(7,41)35(4,5)6;2*1-2/h10,13,22,27-28,33-34,41H,2,11-12,14-21,23-24,39H2,1,3-9H3;2*1-2H3/t27?,33-,34?,36?,37?,38?;;/m0../s1
InChIKeyMGORFLCHQXVSRE-QUMMYRGPSA-N
XLogP6.59
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.04
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(7aR)-6-amino-3-(cyclopropylmethyl)-7-methoxy-9-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]prop-1-en-2-yloxy]-4,12-dimethyl-2,4,7,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol;ethane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(7aR)-6-amino-3-(cyclopropylmethyl)-7-methoxy-9-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]prop-1-en-2-yloxy]-4,12-dimethyl-2,4,7,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol;ethane?
The IUPAC name of 2-[(7aR)-6-amino-3-(cyclopropylmethyl)-7-methoxy-9-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]prop-1-en-2-yloxy]-4,12-dimethyl-2,4,7,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol;ethane (CID 143710927) is 2-[(7aR)-6-amino-3-(cyclopropylmethyl)-7-methoxy-9-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]prop-1-en-2-yloxy]-4,12-dimethyl-2,4,7,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol;ethane.
What is the SMILES notation for 2-[(7aR)-6-amino-3-(cyclopropylmethyl)-7-methoxy-9-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]prop-1-en-2-yloxy]-4,12-dimethyl-2,4,7,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol;ethane?
The canonical SMILES for 2-[(7aR)-6-amino-3-(cyclopropylmethyl)-7-methoxy-9-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]prop-1-en-2-yloxy]-4,12-dimethyl-2,4,7,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol;ethane is C=C(COCCOCCOCCOC)Oc1ccc(C)c2c1O[C@H]1C(OC)C(N)(C(C)(O)C(C)(C)C)C=C3C(C)N(CC4CC4)CCC321.CC.CC.
What is the InChIKey of 2-[(7aR)-6-amino-3-(cyclopropylmethyl)-7-methoxy-9-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]prop-1-en-2-yloxy]-4,12-dimethyl-2,4,7,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol;ethane?
The InChIKey is MGORFLCHQXVSRE-QUMMYRGPSA-N. The full InChI is InChI=1S/C38H60N2O8.2C2H6/c1-25-10-13-30(47-26(2)24-46-21-20-45-19-18-44-17-16-42-8)32-31(25)37-14-15-40(23-28-11-12-28)27(3)29(37)22-38(39,34(43-9)33(37)48-32)36(7,41)35(4,5)6;2*1-2/h10,13,22,27-28,33-34,41H,2,11-12,14-21,23-24,39H2,1,3-9H3;2*1-2H3/t27?,33-,34?,36?,37?,38?;;/m0../s1.
What are the key properties of 2-[(7aR)-6-amino-3-(cyclopropylmethyl)-7-methoxy-9-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]prop-1-en-2-yloxy]-4,12-dimethyl-2,4,7,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol;ethane?
2-[(7aR)-6-amino-3-(cyclopropylmethyl)-7-methoxy-9-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]prop-1-en-2-yloxy]-4,12-dimethyl-2,4,7,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol;ethane has a molecular weight of 733.04 g/mol, XLogP of 6.59, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7aR)-6-amino-3-(cyclopropylmethyl)-7-methoxy-9-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]prop-1-en-2-yloxy]-4,12-dimethyl-2,4,7,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol;ethane is sourced from PubChem (CID 143710927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).