[(4R,4aS,7R,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)amino]-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

C47H54N2O4 — CID 70267187

IUPAC[(4R,4aS,7R,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)amino]-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
SMILESC=CCN1CC[C@]23c4c5ccc(OC(C)=O)c4O[C@H]2[C@H](N(CCCCCCc2ccccc2)CC(c2ccccc2)c2ccccc2)CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C47H54N2O4/c1-3-29-48-31-28-46-43-38-24-25-41(52-34(2)50)44(43)53-45(46)40(26-27-47(46,51)42(48)32-38)49(30-16-5-4-9-17-35-18-10-6-11-19-35)33-39(36-20-12-7-13-21-36)37-22-14-8-15-23-37/h3,6-8,10-15,18-25,39-40,42,45,51H,1,4-5,9,16-17,26-33H2,2H3/t40-,42-,45+,46+,47-/m1/s1
InChIKeyKOBVTPJOMRWZPK-LTQQYEQSSA-N
MW710.96 g/mol
LogP8.26
Rot. Bonds15

About [(4R,4aS,7R,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)amino]-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

[(4R,4aS,7R,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)amino]-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (PubChem CID 70267187) has the molecular formula C47H54N2O4 and a molecular weight of 710.96 g/mol. Its IUPAC name is [(4R,4aS,7R,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)amino]-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.

Molecular Properties

Compound Name[(4R,4aS,7R,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)amino]-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
PubChem CID70267187
Molecular FormulaC47H54N2O4
Molecular Weight710.96 g/mol
Exact Mass710.41
IUPAC Name[(4R,4aS,7R,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)amino]-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
SMILESC=CCN1CC[C@]23c4c5ccc(OC(C)=O)c4O[C@H]2[C@H](N(CCCCCCc2ccccc2)CC(c2ccccc2)c2ccccc2)CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C47H54N2O4/c1-3-29-48-31-28-46-43-38-24-25-41(52-34(2)50)44(43)53-45(46)40(26-27-47(46,51)42(48)32-38)49(30-16-5-4-9-17-35-18-10-6-11-19-35)33-39(36-20-12-7-13-21-36)37-22-14-8-15-23-37/h3,6-8,10-15,18-25,39-40,42,45,51H,1,4-5,9,16-17,26-33H2,2H3/t40-,42-,45+,46+,47-/m1/s1
InChIKeyKOBVTPJOMRWZPK-LTQQYEQSSA-N
XLogP8.26
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.96
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4R,4aS,7R,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)amino]-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate with MolForge

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Related Compounds

[(4R,4aS,12bS)-4a-hydroxy-7-[4-phenylbutyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70266987
[(4R,4aS,7R,7aR,12bS)-4a-hydroxy-7-[2-methylpropyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70268506
(4R,4aS,7S,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 70268526
(4R,4aS,7R,7aR,12bS)-9-methoxy-7-[pentyl(6-phenylhexyl)amino]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 70267990
[(4R,4aS,7R,7aR,12bS)-7-[butyl(6-phenylhexyl)amino]-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70266998
[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[methyl(6-phenylhexyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70266955
[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[phenacyl(6-phenylhexyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70264816
[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[6-phenylhexyl(propan-2-yl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70266919
[(4R,4aR,7S,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 57153871
[(4R,4aR,7R,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 57076916
[(4R,4aS,7aR,12bS)-4a-hydroxy-7-(N-methylanilino)-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 10301794
[(4R,4aS,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70221030

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7R,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)amino]-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
The IUPAC name of [(4R,4aS,7R,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)amino]-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (CID 70267187) is [(4R,4aS,7R,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)amino]-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.
What is the SMILES notation for [(4R,4aS,7R,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)amino]-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
The canonical SMILES for [(4R,4aS,7R,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)amino]-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is C=CCN1CC[C@]23c4c5ccc(OC(C)=O)c4O[C@H]2[C@H](N(CCCCCCc2ccccc2)CC(c2ccccc2)c2ccccc2)CC[C@@]3(O)[C@H]1C5.
What is the InChIKey of [(4R,4aS,7R,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)amino]-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
The InChIKey is KOBVTPJOMRWZPK-LTQQYEQSSA-N. The full InChI is InChI=1S/C47H54N2O4/c1-3-29-48-31-28-46-43-38-24-25-41(52-34(2)50)44(43)53-45(46)40(26-27-47(46,51)42(48)32-38)49(30-16-5-4-9-17-35-18-10-6-11-19-35)33-39(36-20-12-7-13-21-36)37-22-14-8-15-23-37/h3,6-8,10-15,18-25,39-40,42,45,51H,1,4-5,9,16-17,26-33H2,2H3/t40-,42-,45+,46+,47-/m1/s1.
What are the key properties of [(4R,4aS,7R,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)amino]-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
[(4R,4aS,7R,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)amino]-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate has a molecular weight of 710.96 g/mol, XLogP of 8.26, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,7R,7aR,12bS)-7-[2,2-diphenylethyl(6-phenylhexyl)amino]-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is sourced from PubChem (CID 70267187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).