1-[(4R,4aR,6S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-methoxy-4a-[(E)-prop-1-enyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]ethanone

C26H33NO4 — CID 166672882

IUPAC1-[(4R,4aR,6S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-methoxy-4a-[(E)-prop-1-enyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]ethanone
SMILESC/C=C/[C@]12C[C@H](C(C)=O)C(OC)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIInChI=1S/C26H33NO4/c1-4-9-25-13-18(15(2)28)22(30-3)24-26(25)10-11-27(14-16-5-6-16)20(25)12-17-7-8-19(29)23(31-24)21(17)26/h4,7-9,16,18,20,22,24,29H,5-6,10-14H2,1-3H3/b9-4+/t18-,20-,22?,24+,25-,26+/m1/s1
InChIKeyMZGXVGFPZAGWFM-DNXKBQJJSA-N
MW423.55 g/mol
LogP3.62
Rot. Bonds5

About 1-[(4R,4aR,6S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-methoxy-4a-[(E)-prop-1-enyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]ethanone

1-[(4R,4aR,6S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-methoxy-4a-[(E)-prop-1-enyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]ethanone (PubChem CID 166672882) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is 1-[(4R,4aR,6S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-methoxy-4a-[(E)-prop-1-enyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]ethanone.

Molecular Properties

Compound Name1-[(4R,4aR,6S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-methoxy-4a-[(E)-prop-1-enyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]ethanone
PubChem CID166672882
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Name1-[(4R,4aR,6S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-methoxy-4a-[(E)-prop-1-enyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]ethanone
SMILESC/C=C/[C@]12C[C@H](C(C)=O)C(OC)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIInChI=1S/C26H33NO4/c1-4-9-25-13-18(15(2)28)22(30-3)24-26(25)10-11-27(14-16-5-6-16)20(25)12-17-7-8-19(29)23(31-24)21(17)26/h4,7-9,16,18,20,22,24,29H,5-6,10-14H2,1-3H3/b9-4+/t18-,20-,22?,24+,25-,26+/m1/s1
InChIKeyMZGXVGFPZAGWFM-DNXKBQJJSA-N
XLogP3.62
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(4R,4aR,6S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-methoxy-4a-[(E)-prop-1-enyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]ethanone with MolForge

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Related Compounds

(2S)-2-[(4R,4aR,6S,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-4a-[(E)-prop-1-enyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol
CID 166672902
1-[3-(cyclopropylmethyl)-4a-ethyl-9-hydroxy-7-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-4,4-dimethylpentan-1-one
CID 91301268
methyl (E)-4-[[(7S,7aS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-oxobut-2-enoate
CID 6439645
methyl (E)-4-[[(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]amino]-4-oxobut-2-enoate
CID 6540720
methyl (E)-4-[[(4aS,7S,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]amino]-4-oxobut-2-enoate
CID 10343946
N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]acetamide
CID 10156753
methyl 4-[[(4aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-oxobut-2-enoate;hydrochloride
CID 146159617
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-carboxylic acid
CID 11675121
(2R)-2-[[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylbutanoic acid
CID 69122235
methyl 4-[[(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]carbamoyl]benzoate
CID 24822634
(2S,3S)-2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-3-methylpentanoic acid;dihydrochloride
CID 69122054
(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-7-(methylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 44609362

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,4aR,6S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-methoxy-4a-[(E)-prop-1-enyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]ethanone?
The IUPAC name of 1-[(4R,4aR,6S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-methoxy-4a-[(E)-prop-1-enyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]ethanone (CID 166672882) is 1-[(4R,4aR,6S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-methoxy-4a-[(E)-prop-1-enyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]ethanone.
What is the SMILES notation for 1-[(4R,4aR,6S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-methoxy-4a-[(E)-prop-1-enyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]ethanone?
The canonical SMILES for 1-[(4R,4aR,6S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-methoxy-4a-[(E)-prop-1-enyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]ethanone is C/C=C/[C@]12C[C@H](C(C)=O)C(OC)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5.
What is the InChIKey of 1-[(4R,4aR,6S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-methoxy-4a-[(E)-prop-1-enyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]ethanone?
The InChIKey is MZGXVGFPZAGWFM-DNXKBQJJSA-N. The full InChI is InChI=1S/C26H33NO4/c1-4-9-25-13-18(15(2)28)22(30-3)24-26(25)10-11-27(14-16-5-6-16)20(25)12-17-7-8-19(29)23(31-24)21(17)26/h4,7-9,16,18,20,22,24,29H,5-6,10-14H2,1-3H3/b9-4+/t18-,20-,22?,24+,25-,26+/m1/s1.
What are the key properties of 1-[(4R,4aR,6S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-methoxy-4a-[(E)-prop-1-enyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]ethanone?
1-[(4R,4aR,6S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-methoxy-4a-[(E)-prop-1-enyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]ethanone has a molecular weight of 423.55 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,4aR,6S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-methoxy-4a-[(E)-prop-1-enyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]ethanone is sourced from PubChem (CID 166672882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).