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

C38H60N2O8 — CID 143710928

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
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
InChIInChI=1S/C38H60N2O8/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/h10,13,22,27-28,33-34,41H,2,11-12,14-21,23-24,39H2,1,3-9H3/t27?,33-,34?,36?,37?,38?/m0/s1
InChIKeyMDWVFNNEQHDTQU-ILMBRNOUSA-N
MW672.90 g/mol
LogP4.54
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

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 (PubChem CID 143710928) has the molecular formula C38H60N2O8 and a molecular weight of 672.90 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.

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
PubChem CID143710928
Molecular FormulaC38H60N2O8
Molecular Weight672.90 g/mol
Exact Mass672.43
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
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
InChIInChI=1S/C38H60N2O8/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/h10,13,22,27-28,33-34,41H,2,11-12,14-21,23-24,39H2,1,3-9H3/t27?,33-,34?,36?,37?,38?/m0/s1
InChIKeyMDWVFNNEQHDTQU-ILMBRNOUSA-N
XLogP4.54
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.90
LogP ≤ 54.54
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'}

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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?
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 (CID 143710928) 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.
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?
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 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.
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?
The InChIKey is MDWVFNNEQHDTQU-ILMBRNOUSA-N. The full InChI is InChI=1S/C38H60N2O8/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/h10,13,22,27-28,33-34,41H,2,11-12,14-21,23-24,39H2,1,3-9H3/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?
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 has a molecular weight of 672.90 g/mol, XLogP of 4.54, 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 is sourced from PubChem (CID 143710928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).