[(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

C26H30N2O6 — CID 58603802

IUPAC[(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
SMILESCC(=O)Oc1ccc2c3c1O[C@H]1[C@H](N4C(=O)CCC4=O)CC[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C26H30N2O6/c1-14(29)33-18-5-4-16-12-19-26(32)9-8-17(28-20(30)6-7-21(28)31)24-25(26,22(16)23(18)34-24)10-11-27(19)13-15-2-3-15/h4-5,15,17,19,24,32H,2-3,6-13H2,1H3/t17-,19+,24+,25+,26-/m1/s1
InChIKeySBUVRTUWQWQXCG-IPOMBFEFSA-N
MW466.53 g/mol
LogP1.69
Rot. Bonds4

About [(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

[(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 (PubChem CID 58603802) has the molecular formula C26H30N2O6 and a molecular weight of 466.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58603802
Molecular FormulaC26H30N2O6
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Name[(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
SMILESCC(=O)Oc1ccc2c3c1O[C@H]1[C@H](N4C(=O)CCC4=O)CC[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C26H30N2O6/c1-14(29)33-18-5-4-16-12-19-26(32)9-8-17(28-20(30)6-7-21(28)31)24-25(26,22(16)23(18)34-24)10-11-27(19)13-15-2-3-15/h4-5,15,17,19,24,32H,2-3,6-13H2,1H3/t17-,19+,24+,25+,26-/m1/s1
InChIKeySBUVRTUWQWQXCG-IPOMBFEFSA-N
XLogP1.69
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
2-[(4R,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]-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 87772141
[(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,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]pyrrole-2,5-dione;methane
CID 159724458
[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] [(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] carbonate
CID 59384211
[(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
[(4aS,7aR,12bS)-4a-acetyloxy-3-(cyclopropylmethyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 10387691
bis[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] carbonate
CID 10078491
1-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]pyrrolidin-2-one
CID 69299930
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
[(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
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]pyrrole-2,5-dione;2,3-dihydroxybutanedioic acid
CID 66990995

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)Oc1ccc2c3c1O[C@H]1[C@H](N4C(=O)CCC4=O)CC[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@]314.
What is the InChIKey of [(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?
The InChIKey is SBUVRTUWQWQXCG-IPOMBFEFSA-N. The full InChI is InChI=1S/C26H30N2O6/c1-14(29)33-18-5-4-16-12-19-26(32)9-8-17(28-20(30)6-7-21(28)31)24-25(26,22(16)23(18)34-24)10-11-27(19)13-15-2-3-15/h4-5,15,17,19,24,32H,2-3,6-13H2,1H3/t17-,19+,24+,25+,26-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 466.53 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 58603802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).