[(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

C36H53NO5 — CID 139557697

IUPAC[(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
SMILESCCCCCCCCCCCCCCCC(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)C(C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C36H53NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-31(39)41-29-19-18-27-24-30-36(40)21-20-28(38)34-35(36,32(27)33(29)42-34)22-23-37(30)25-26-16-17-26/h18-19,26,30,34,40H,2-17,20-25H2,1H3/t30?,34-,35-,36+/m0/s1
InChIKeyLDAXNTMFELKQDZ-CCLUMUJRSA-N
MW579.82 g/mol
LogP7.21
Rot. Bonds17

About [(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

[(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 (PubChem CID 139557697) has the molecular formula C36H53NO5 and a molecular weight of 579.82 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID139557697
Molecular FormulaC36H53NO5
Molecular Weight579.82 g/mol
Exact Mass579.39
IUPAC Name[(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
SMILESCCCCCCCCCCCCCCCC(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)C(C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C36H53NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-31(39)41-29-19-18-27-24-30-36(40)21-20-28(38)34-35(36,32(27)33(29)42-34)22-23-37(30)25-26-16-17-26/h18-19,26,30,34,40H,2-17,20-25H2,1H3/t30?,34-,35-,36+/m0/s1
InChIKeyLDAXNTMFELKQDZ-CCLUMUJRSA-N
XLogP7.21
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.82
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (Z)-octadec-9-enoate
CID 139557201
[(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,7aR,12bR)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] tridecanoate
CID 124837701
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
[(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] 4-[6-[4-[[(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]oxy]-4-oxobutyl]naphthalen-2-yl]butanoate
CID 153313060
[(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] 2-methylpropanoate
CID 53477006
[(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]oxymethyl dodecyl carbonate
CID 139557139
[(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] N,N-dimethylcarbamate
CID 53477123
[(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] tert-butyl carbonate
CID 53477124
[(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]oxy methyl carbonate;dodecyl hydrogen carbonate
CID 175694630
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCCCCCCC(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)C(C2)N(CC2CC2)CC[C@]314.
What is the InChIKey of [(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?
The InChIKey is LDAXNTMFELKQDZ-CCLUMUJRSA-N. The full InChI is InChI=1S/C36H53NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-31(39)41-29-19-18-27-24-30-36(40)21-20-28(38)34-35(36,32(27)33(29)42-34)22-23-37(30)25-26-16-17-26/h18-19,26,30,34,40H,2-17,20-25H2,1H3/t30?,34-,35-,36+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 579.82 g/mol, XLogP of 7.21, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 139557697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).