[(4aS,7aS,12bR)-3-(cyclopropylmethyl)-4a,7a-dihydroxy-7-methylidene-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl tetradecanoate

C36H53NO6 — CID 153316450

IUPAC[(4aS,7aS,12bR)-3-(cyclopropylmethyl)-4a,7a-dihydroxy-7-methylidene-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl tetradecanoate
SMILESC=C1CC[C@@]2(O)C3Cc4ccc(OCOC(=O)CCCCCCCCCCCCC)c5c4[C@@]2(CCN3CC2CC2)[C@@]1(O)O5
InChIInChI=1S/C36H53NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-31(38)42-25-41-29-18-17-28-23-30-35(39)20-19-26(2)36(40)34(35,32(28)33(29)43-36)21-22-37(30)24-27-15-16-27/h17-18,27,30,39-40H,2-16,19-25H2,1H3/t30?,34-,35-,36+/m1/s1
InChIKeyKEVKBIGXXPAJLD-QNLATJEQSA-N
MW595.82 g/mol
LogP6.71
Rot. Bonds17

About [(4aS,7aS,12bR)-3-(cyclopropylmethyl)-4a,7a-dihydroxy-7-methylidene-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl tetradecanoate

[(4aS,7aS,12bR)-3-(cyclopropylmethyl)-4a,7a-dihydroxy-7-methylidene-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl tetradecanoate (PubChem CID 153316450) has the molecular formula C36H53NO6 and a molecular weight of 595.82 g/mol. Its IUPAC name is [(4aS,7aS,12bR)-3-(cyclopropylmethyl)-4a,7a-dihydroxy-7-methylidene-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl tetradecanoate.

Molecular Properties

Compound Name[(4aS,7aS,12bR)-3-(cyclopropylmethyl)-4a,7a-dihydroxy-7-methylidene-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl tetradecanoate
PubChem CID153316450
Molecular FormulaC36H53NO6
Molecular Weight595.82 g/mol
Exact Mass595.39
IUPAC Name[(4aS,7aS,12bR)-3-(cyclopropylmethyl)-4a,7a-dihydroxy-7-methylidene-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl tetradecanoate
SMILESC=C1CC[C@@]2(O)C3Cc4ccc(OCOC(=O)CCCCCCCCCCCCC)c5c4[C@@]2(CCN3CC2CC2)[C@@]1(O)O5
InChIInChI=1S/C36H53NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-31(38)42-25-41-29-18-17-28-23-30-35(39)20-19-26(2)36(40)34(35,32(28)33(29)43-36)21-22-37(30)24-27-15-16-27/h17-18,27,30,39-40H,2-16,19-25H2,1H3/t30?,34-,35-,36+/m1/s1
InChIKeyKEVKBIGXXPAJLD-QNLATJEQSA-N
XLogP6.71
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.82
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4aS,7aS,12bR)-3-(cyclopropylmethyl)-4a,7a-dihydroxy-7-methylidene-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl tetradecanoate with MolForge

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Related Compounds

[(4aS,7aS,12bR)-3-(cyclopropylmethyl)-4a,7a-dihydroxy-7-methylidene-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl hexadecyl carbonate
CID 153316441
[(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
[(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
[(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
(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
[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]oxy dodecyl carbonate
CID 175694204
(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(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 undecyl carbonate;iodomethyl undecyl carbonate
CID 160945895
[2-but-1-en-2-yl-11-(cyclopropylmethyl)-15-hydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-yl] decanoate
CID 143881331
[(1S,2S,15S)-2-but-1-en-2-yl-11-(cyclopropylmethyl)-15-hydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-5-yl] icosanoate
CID 139572614
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,7aS,12bR)-3-(cyclopropylmethyl)-4a,7a-dihydroxy-7-methylidene-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl tetradecanoate?
The IUPAC name of [(4aS,7aS,12bR)-3-(cyclopropylmethyl)-4a,7a-dihydroxy-7-methylidene-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl tetradecanoate (CID 153316450) is [(4aS,7aS,12bR)-3-(cyclopropylmethyl)-4a,7a-dihydroxy-7-methylidene-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl tetradecanoate.
What is the SMILES notation for [(4aS,7aS,12bR)-3-(cyclopropylmethyl)-4a,7a-dihydroxy-7-methylidene-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl tetradecanoate?
The canonical SMILES for [(4aS,7aS,12bR)-3-(cyclopropylmethyl)-4a,7a-dihydroxy-7-methylidene-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl tetradecanoate is C=C1CC[C@@]2(O)C3Cc4ccc(OCOC(=O)CCCCCCCCCCCCC)c5c4[C@@]2(CCN3CC2CC2)[C@@]1(O)O5.
What is the InChIKey of [(4aS,7aS,12bR)-3-(cyclopropylmethyl)-4a,7a-dihydroxy-7-methylidene-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl tetradecanoate?
The InChIKey is KEVKBIGXXPAJLD-QNLATJEQSA-N. The full InChI is InChI=1S/C36H53NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-31(38)42-25-41-29-18-17-28-23-30-35(39)20-19-26(2)36(40)34(35,32(28)33(29)43-36)21-22-37(30)24-27-15-16-27/h17-18,27,30,39-40H,2-16,19-25H2,1H3/t30?,34-,35-,36+/m1/s1.
What are the key properties of [(4aS,7aS,12bR)-3-(cyclopropylmethyl)-4a,7a-dihydroxy-7-methylidene-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl tetradecanoate?
[(4aS,7aS,12bR)-3-(cyclopropylmethyl)-4a,7a-dihydroxy-7-methylidene-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl tetradecanoate has a molecular weight of 595.82 g/mol, XLogP of 6.71, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aS,12bR)-3-(cyclopropylmethyl)-4a,7a-dihydroxy-7-methylidene-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethyl tetradecanoate is sourced from PubChem (CID 153316450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).