[(4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 3-cyclopentylpropanoate

C29H37NO4 — CID 139557142

IUPAC[(4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 3-cyclopentylpropanoate
SMILESC=C1CC[C@@]2(O)C3Cc4ccc(OC(=O)CCC5CCCC5)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C29H37NO4/c1-18-12-13-29(32)23-16-21-9-10-22(33-24(31)11-8-19-4-2-3-5-19)26-25(21)28(29,27(18)34-26)14-15-30(23)17-20-6-7-20/h9-10,19-20,23,27,32H,1-8,11-17H2/t23?,27-,28-,29+/m0/s1
InChIKeyWVNSOTCOFPQZTD-PCYNRASCSA-N
MW463.62 g/mol
LogP4.68
Rot. Bonds6

About [(4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 3-cyclopentylpropanoate

[(4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 3-cyclopentylpropanoate (PubChem CID 139557142) has the molecular formula C29H37NO4 and a molecular weight of 463.62 g/mol. Its IUPAC name is [(4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 3-cyclopentylpropanoate.

Molecular Properties

Compound Name[(4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 3-cyclopentylpropanoate
PubChem CID139557142
Molecular FormulaC29H37NO4
Molecular Weight463.62 g/mol
Exact Mass463.27
IUPAC Name[(4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 3-cyclopentylpropanoate
SMILESC=C1CC[C@@]2(O)C3Cc4ccc(OC(=O)CCC5CCCC5)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C29H37NO4/c1-18-12-13-29(32)23-16-21-9-10-22(33-24(31)11-8-19-4-2-3-5-19)26-25(21)28(29,27(18)34-26)14-15-30(23)17-20-6-7-20/h9-10,19-20,23,27,32H,1-8,11-17H2/t23?,27-,28-,29+/m0/s1
InChIKeyWVNSOTCOFPQZTD-PCYNRASCSA-N
XLogP4.68
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 3-cyclopentylpropanoate with MolForge

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Related Compounds

6-O-[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 1-O-[(1S,2S,6S,14R)-15-(cyclopropylmethyl)-2-hydroxy-5-methylidene-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-9-yl] hexanedioate
CID 166018889
[(4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] docosanoate
CID 139570328
[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-methylpropanoate
CID 58241756
[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] [4-[[(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyloxymethyl]cyclohexyl]methyl carbonate
CID 164936745
(7aS,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 122630016
(4R,4aS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 153196471
(4R,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 69090974
(4R,4aS,7aS,12bS)-9-butoxy-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 89242203
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol;hydrochloride
CID 131632130
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
[(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] docosanoate
CID 150601838
[(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] hexadecanoate
CID 139557697

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 3-cyclopentylpropanoate?
The IUPAC name of [(4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 3-cyclopentylpropanoate (CID 139557142) is [(4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 3-cyclopentylpropanoate.
What is the SMILES notation for [(4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 3-cyclopentylpropanoate?
The canonical SMILES for [(4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 3-cyclopentylpropanoate is C=C1CC[C@@]2(O)C3Cc4ccc(OC(=O)CCC5CCCC5)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.
What is the InChIKey of [(4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 3-cyclopentylpropanoate?
The InChIKey is WVNSOTCOFPQZTD-PCYNRASCSA-N. The full InChI is InChI=1S/C29H37NO4/c1-18-12-13-29(32)23-16-21-9-10-22(33-24(31)11-8-19-4-2-3-5-19)26-25(21)28(29,27(18)34-26)14-15-30(23)17-20-6-7-20/h9-10,19-20,23,27,32H,1-8,11-17H2/t23?,27-,28-,29+/m0/s1.
What are the key properties of [(4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 3-cyclopentylpropanoate?
[(4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 3-cyclopentylpropanoate has a molecular weight of 463.62 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 3-cyclopentylpropanoate is sourced from PubChem (CID 139557142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).