(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

C45H52N2O3 — CID 70268526

IUPAC(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
SMILESC=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](N(CCCCCCc2ccccc2)CC(c2ccccc2)c2ccccc2)CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C45H52N2O3/c1-2-28-46-30-27-44-41-36-23-24-39(48)42(41)50-43(44)38(25-26-45(44,49)40(46)31-36)47(29-15-4-3-8-16-33-17-9-5-10-18-33)32-37(34-19-11-6-12-20-34)35-21-13-7-14-22-35/h2,5-7,9-14,17-24,37-38,40,43,48-49H,1,3-4,8,15-16,25-32H2/t38-,40+,43-,44-,45+/m0/s1
InChIKeyVQUCYYVVEAYHPZ-DBSOTAGCSA-N
MW668.92 g/mol
LogP8.04
Rot. Bonds14

About (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

(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 (PubChem CID 70268526) has the molecular formula C45H52N2O3 and a molecular weight of 668.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70268526
Molecular FormulaC45H52N2O3
Molecular Weight668.92 g/mol
Exact Mass668.40
IUPAC Name(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
SMILESC=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](N(CCCCCCc2ccccc2)CC(c2ccccc2)c2ccccc2)CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C45H52N2O3/c1-2-28-46-30-27-44-41-36-23-24-39(48)42(41)50-43(44)38(25-26-45(44,49)40(46)31-36)47(29-15-4-3-8-16-33-17-9-5-10-18-33)32-37(34-19-11-6-12-20-34)35-21-13-7-14-22-35/h2,5-7,9-14,17-24,37-38,40,43,48-49H,1,3-4,8,15-16,25-32H2/t38-,40+,43-,44-,45+/m0/s1
InChIKeyVQUCYYVVEAYHPZ-DBSOTAGCSA-N
XLogP8.04
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.92
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

[(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
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[4-phenylbutyl(6-phenylhexyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 70268100
(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)-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,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,7S,7aR,12bS)-7-[butyl(6-phenylhexyl)amino]-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 70264697
(4aR,7R,7aS,12bR)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 58012684
(4R,4aS,7S,12bS)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 46782421
(4R,4aS,7S,7aR,12bS)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;hydrochloride
CID 71750907
N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(4-bromophenyl)-N-methylacetamide
CID 70219617
N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]propanamide
CID 70220429
N-[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]formamide
CID 88947671

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN1CC[C@]23c4c5ccc(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,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?
The InChIKey is VQUCYYVVEAYHPZ-DBSOTAGCSA-N. The full InChI is InChI=1S/C45H52N2O3/c1-2-28-46-30-27-44-41-36-23-24-39(48)42(41)50-43(44)38(25-26-45(44,49)40(46)31-36)47(29-15-4-3-8-16-33-17-9-5-10-18-33)32-37(34-19-11-6-12-20-34)35-21-13-7-14-22-35/h2,5-7,9-14,17-24,37-38,40,43,48-49H,1,3-4,8,15-16,25-32H2/t38-,40+,43-,44-,45+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 668.92 g/mol, XLogP of 8.04, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70268526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).