[(4R,4aS,7R,7aR,12bS)-7-[(3E)-3-benzylidene-5-hydroxy-2-oxopyrrolidin-1-yl]-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

C33H36N2O6 — CID 142881982

IUPAC[(4R,4aS,7R,7aR,12bS)-7-[(3E)-3-benzylidene-5-hydroxy-2-oxopyrrolidin-1-yl]-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
SMILESCC(=O)Oc1ccc2c3c1O[C@H]1[C@H](N4C(=O)/C(=C/c5ccccc5)CC4O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C33H36N2O6/c1-19(36)40-25-10-9-22-16-26-33(39)12-11-24(35-27(37)17-23(31(35)38)15-20-5-3-2-4-6-20)30-32(33,28(22)29(25)41-30)13-14-34(26)18-21-7-8-21/h2-6,9-10,15,21,24,26-27,30,37,39H,7-8,11-14,16-18H2,1H3/b23-15+/t24-,26-,27?,30+,32+,33-/m1/s1
InChIKeyRWMSHFGEMXOOBE-LWGYZFBBSA-N
MW556.66 g/mol
LogP3.18
Rot. Bonds5

About [(4R,4aS,7R,7aR,12bS)-7-[(3E)-3-benzylidene-5-hydroxy-2-oxopyrrolidin-1-yl]-3-(cyclopropylmethyl)-4a-hydroxy-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-[(3E)-3-benzylidene-5-hydroxy-2-oxopyrrolidin-1-yl]-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (PubChem CID 142881982) has the molecular formula C33H36N2O6 and a molecular weight of 556.66 g/mol. Its IUPAC name is [(4R,4aS,7R,7aR,12bS)-7-[(3E)-3-benzylidene-5-hydroxy-2-oxopyrrolidin-1-yl]-3-(cyclopropylmethyl)-4a-hydroxy-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-[(3E)-3-benzylidene-5-hydroxy-2-oxopyrrolidin-1-yl]-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
PubChem CID142881982
Molecular FormulaC33H36N2O6
Molecular Weight556.66 g/mol
Exact Mass556.26
IUPAC Name[(4R,4aS,7R,7aR,12bS)-7-[(3E)-3-benzylidene-5-hydroxy-2-oxopyrrolidin-1-yl]-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
SMILESCC(=O)Oc1ccc2c3c1O[C@H]1[C@H](N4C(=O)/C(=C/c5ccccc5)CC4O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C33H36N2O6/c1-19(36)40-25-10-9-22-16-26-33(39)12-11-24(35-27(37)17-23(31(35)38)15-20-5-3-2-4-6-20)30-32(33,28(22)29(25)41-30)13-14-34(26)18-21-7-8-21/h2-6,9-10,15,21,24,26-27,30,37,39H,7-8,11-14,16-18H2,1H3/b23-15+/t24-,26-,27?,30+,32+,33-/m1/s1
InChIKeyRWMSHFGEMXOOBE-LWGYZFBBSA-N
XLogP3.18
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.66
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(4R,4aS,7R,7aR,12bS)-7-[(3E)-3-benzylidene-5-hydroxy-2-oxopyrrolidin-1-yl]-3-(cyclopropylmethyl)-4a-hydroxy-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

[(4S,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-(2,5-dioxopyrrolidin-1-yl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 58603802
[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[methyl(3-phenylprop-2-enoyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 131723002
[(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
1-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-diphenylpyrrole-2,5-dione
CID 69300180
methyl 2-[2-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-oxo-1H-isoindol-1-yl]acetate
CID 69300176
[(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-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;2-acetyloxybenzoic acid
CID 70568550
[(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
1-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3,4-diphenylpyrrole-2,5-dione;2,3-dihydroxybutanedioic acid
CID 69300173
[(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
(3E)-1-[(4S,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(2-phenylethylidene)pyrrolidin-2-one
CID 58603817
1-[(4R,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-benzoylpyrrolidin-2-one
CID 69300343

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7R,7aR,12bS)-7-[(3E)-3-benzylidene-5-hydroxy-2-oxopyrrolidin-1-yl]-3-(cyclopropylmethyl)-4a-hydroxy-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-[(3E)-3-benzylidene-5-hydroxy-2-oxopyrrolidin-1-yl]-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (CID 142881982) is [(4R,4aS,7R,7aR,12bS)-7-[(3E)-3-benzylidene-5-hydroxy-2-oxopyrrolidin-1-yl]-3-(cyclopropylmethyl)-4a-hydroxy-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-[(3E)-3-benzylidene-5-hydroxy-2-oxopyrrolidin-1-yl]-3-(cyclopropylmethyl)-4a-hydroxy-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-[(3E)-3-benzylidene-5-hydroxy-2-oxopyrrolidin-1-yl]-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is CC(=O)Oc1ccc2c3c1O[C@H]1[C@H](N4C(=O)/C(=C/c5ccccc5)CC4O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.
What is the InChIKey of [(4R,4aS,7R,7aR,12bS)-7-[(3E)-3-benzylidene-5-hydroxy-2-oxopyrrolidin-1-yl]-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
The InChIKey is RWMSHFGEMXOOBE-LWGYZFBBSA-N. The full InChI is InChI=1S/C33H36N2O6/c1-19(36)40-25-10-9-22-16-26-33(39)12-11-24(35-27(37)17-23(31(35)38)15-20-5-3-2-4-6-20)30-32(33,28(22)29(25)41-30)13-14-34(26)18-21-7-8-21/h2-6,9-10,15,21,24,26-27,30,37,39H,7-8,11-14,16-18H2,1H3/b23-15+/t24-,26-,27?,30+,32+,33-/m1/s1.
What are the key properties of [(4R,4aS,7R,7aR,12bS)-7-[(3E)-3-benzylidene-5-hydroxy-2-oxopyrrolidin-1-yl]-3-(cyclopropylmethyl)-4a-hydroxy-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-[(3E)-3-benzylidene-5-hydroxy-2-oxopyrrolidin-1-yl]-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate has a molecular weight of 556.66 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,7R,7aR,12bS)-7-[(3E)-3-benzylidene-5-hydroxy-2-oxopyrrolidin-1-yl]-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is sourced from PubChem (CID 142881982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).