[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] hexadecanoate;methane

C36H59NO5 — CID 158196986

About [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] hexadecanoate;methane

[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] hexadecanoate;methane (PubChem CID 158196986) has the molecular formula C36H59NO5 and a molecular weight of 585.87 g/mol. Its IUPAC name is [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] hexadecanoate;methane.

Molecular Properties

• Compound Name: [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] hexadecanoate;methane
• PubChem CID: 158196986
• Molecular Formula: C36H59NO5
• Molecular Weight: 585.87 g/mol
• Exact Mass: 585.44
• IUPAC Name: [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] hexadecanoate;methane
• SMILES: C.CCCCCCCCCCCCCCCC(=O)OC1=CC[C@@]2(O)[C@@H](C)N(C)CC[C@@]23c2c(C)ccc(CO)c2O[C@@H]13
• InChI: InChI=1S/C35H55NO5.CH4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30(38)40-29-21-22-35(39)27(3)36(4)24-23-34(35)31-26(2)19-20-28(25-37)32(31)41-33(29)34;/h19-21,27,33,37,39H,5-18,22-25H2,1-4H3;1H4/t27-,33+,34+,35-;/m1./s1
• InChIKey: GALNOLKOZRSVPY-QRVCURONSA-N
• XLogP: 7.89
• TPSA: 79.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.87
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] hexadecanoate;methane?

The IUPAC name of [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] hexadecanoate;methane (CID 158196986) is [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] hexadecanoate;methane.

What is the SMILES notation for [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] hexadecanoate;methane?

The canonical SMILES for [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] hexadecanoate;methane is C.CCCCCCCCCCCCCCCC(=O)OC1=CC[C@@]2(O)[C@@H](C)N(C)CC[C@@]23c2c(C)ccc(CO)c2O[C@@H]13.

What is the InChIKey of [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] hexadecanoate;methane?

The InChIKey is GALNOLKOZRSVPY-QRVCURONSA-N. The full InChI is InChI=1S/C35H55NO5.CH4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30(38)40-29-21-22-35(39)27(3)36(4)24-23-34(35)31-26(2)19-20-28(25-37)32(31)41-33(29)34;/h19-21,27,33,37,39H,5-18,22-25H2,1-4H3;1H4/t27-,33+,34+,35-;/m1./s1.

What are the key properties of [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] hexadecanoate;methane?

[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] hexadecanoate;methane has a molecular weight of 585.87 g/mol, XLogP of 7.89, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] hexadecanoate;methane is sourced from PubChem (CID 158196986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).