N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-cyclohexyl-N-ethylpentanamide

C33H48N2O4 — CID 18393558

IUPACN-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-cyclohexyl-N-ethylpentanamide
SMILESC=CCN1CC[C@]23c4c5c(O)cc(OC)c4O[C@H]2[C@H](N(CC)C(=O)CCCCC2CCCCC2)CC[C@H]3[C@H]1C5
InChIInChI=1S/C33H48N2O4/c1-4-18-34-19-17-33-24-15-16-25(35(5-2)29(37)14-10-9-13-22-11-7-6-8-12-22)32(33)39-31-28(38-3)21-27(36)23(30(31)33)20-26(24)34/h4,21-22,24-26,32,36H,1,5-20H2,2-3H3/t24-,25+,26+,32-,33-/m0/s1
InChIKeyHQQFQDSZSOMOER-OSJXVIOSSA-N
MW536.76 g/mol
LogP5.98
Rot. Bonds10

About N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-cyclohexyl-N-ethylpentanamide

N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-cyclohexyl-N-ethylpentanamide (PubChem CID 18393558) has the molecular formula C33H48N2O4 and a molecular weight of 536.76 g/mol. Its IUPAC name is N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-cyclohexyl-N-ethylpentanamide.

Molecular Properties

Compound NameN-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-cyclohexyl-N-ethylpentanamide
PubChem CID18393558
Molecular FormulaC33H48N2O4
Molecular Weight536.76 g/mol
Exact Mass536.36
IUPAC NameN-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-cyclohexyl-N-ethylpentanamide
SMILESC=CCN1CC[C@]23c4c5c(O)cc(OC)c4O[C@H]2[C@H](N(CC)C(=O)CCCCC2CCCCC2)CC[C@H]3[C@H]1C5
InChIInChI=1S/C33H48N2O4/c1-4-18-34-19-17-33-24-15-16-25(35(5-2)29(37)14-10-9-13-22-11-7-6-8-12-22)32(33)39-31-28(38-3)21-27(36)23(30(31)33)20-26(24)34/h4,21-22,24-26,32,36H,1,5-20H2,2-3H3/t24-,25+,26+,32-,33-/m0/s1
InChIKeyHQQFQDSZSOMOER-OSJXVIOSSA-N
XLogP5.98
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.76
LogP ≤ 55.98
H-Bond Donors ≤ 51
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 N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-cyclohexyl-N-ethylpentanamide with MolForge

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Related Compounds

N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-cyclohexyl-N-(3-phenylpropyl)pentanamide
CID 18393538
[(4R,4aR,7S,7aR,12bS)-7-[5-cyclohexylpentanoyl(ethyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 18393616
[(4R,4aR,7R,7aR,12bS)-7-[5-cyclohexylpentanoyl(ethyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 18393666
N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-cyclohexyl-N-(2-methylpropyl)pentanamide
CID 18393726
[(4R,4aR,7S,7aR,12bS)-7-[5-cyclohexylpentanoyl(4-phenylbutyl)amino]-11-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 18393388
N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-cyclohexyl-N-(3-phenylpropyl)pentanamide
CID 18393702
[(4R,4aR,7R,7aR,12bS)-7-[ethyl(8-phenyloctanoyl)amino]-11-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 18393455
N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-8-phenyloctanamide
CID 18393574
N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-6-oxo-6-phenyl-N-propan-2-ylhexanamide
CID 18393567
[(4R,4aR,7R,7aR,12bS)-7-[butyl-(6-oxo-6-phenylhexanoyl)amino]-11-hydroxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 18393443
[(4R,4aR,7R,7aR,12bS)-7-[5-cyclohexylpentanoyl(2,2-diphenylethyl)amino]-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 18393640
[(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[6-phenylhexanoyl(3-phenylpropyl)amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 18393384

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-cyclohexyl-N-ethylpentanamide?
The IUPAC name of N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-cyclohexyl-N-ethylpentanamide (CID 18393558) is N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-cyclohexyl-N-ethylpentanamide.
What is the SMILES notation for N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-cyclohexyl-N-ethylpentanamide?
The canonical SMILES for N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-cyclohexyl-N-ethylpentanamide is C=CCN1CC[C@]23c4c5c(O)cc(OC)c4O[C@H]2[C@H](N(CC)C(=O)CCCCC2CCCCC2)CC[C@H]3[C@H]1C5.
What is the InChIKey of N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-cyclohexyl-N-ethylpentanamide?
The InChIKey is HQQFQDSZSOMOER-OSJXVIOSSA-N. The full InChI is InChI=1S/C33H48N2O4/c1-4-18-34-19-17-33-24-15-16-25(35(5-2)29(37)14-10-9-13-22-11-7-6-8-12-22)32(33)39-31-28(38-3)21-27(36)23(30(31)33)20-26(24)34/h4,21-22,24-26,32,36H,1,5-20H2,2-3H3/t24-,25+,26+,32-,33-/m0/s1.
What are the key properties of N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-cyclohexyl-N-ethylpentanamide?
N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-cyclohexyl-N-ethylpentanamide has a molecular weight of 536.76 g/mol, XLogP of 5.98, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-cyclohexyl-N-ethylpentanamide is sourced from PubChem (CID 18393558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).