(4aE,12Z)-10-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-8-(2,3,5,6,7,8-hexahydronaphthalen-2-yl)-5-methyl-12-[4-[(E)-oct-3-en-3-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine

C54H69N — CID 88529977

IUPAC(4aE,12Z)-10-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-8-(2,3,5,6,7,8-hexahydronaphthalen-2-yl)-5-methyl-12-[4-[(E)-oct-3-en-3-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine
SMILESCCCC/C=C(\CC)C1=C2C=CCCC2C(/C2=C3\CCC=C\C3=C(/C)C3=CC=C(C4C=C5CCCCC5=CC4)CC3N(C3C=CC4CCC=CC4C3)C2)CC1
InChIInChI=1S/C54H69N/c1-4-6-7-16-38(5-2)48-31-32-52(51-24-15-14-23-50(48)51)53-36-55(45-29-27-40-18-9-11-20-42(40)34-45)54-35-44(43-26-25-39-17-8-10-19-41(39)33-43)28-30-47(54)37(3)46-21-12-13-22-49(46)53/h11-12,14,16,20-21,23,25,27-30,33,40,42-43,45,51-52,54H,4-10,13,15,17-19,22,24,26,31-32,34-36H2,1-3H3/b38-16+,46-37-,53-49+
InChIKeyDOBXIKDOOUZJIF-SPDUKMGASA-N
MW732.15 g/mol
LogP14.45
Rot. Bonds8

About (4aE,12Z)-10-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-8-(2,3,5,6,7,8-hexahydronaphthalen-2-yl)-5-methyl-12-[4-[(E)-oct-3-en-3-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine

(4aE,12Z)-10-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-8-(2,3,5,6,7,8-hexahydronaphthalen-2-yl)-5-methyl-12-[4-[(E)-oct-3-en-3-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine (PubChem CID 88529977) has the molecular formula C54H69N and a molecular weight of 732.15 g/mol. Its IUPAC name is (4aE,12Z)-10-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-8-(2,3,5,6,7,8-hexahydronaphthalen-2-yl)-5-methyl-12-[4-[(E)-oct-3-en-3-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine.

Molecular Properties

Compound Name(4aE,12Z)-10-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-8-(2,3,5,6,7,8-hexahydronaphthalen-2-yl)-5-methyl-12-[4-[(E)-oct-3-en-3-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine
PubChem CID88529977
Molecular FormulaC54H69N
Molecular Weight732.15 g/mol
Exact Mass731.54
IUPAC Name(4aE,12Z)-10-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-8-(2,3,5,6,7,8-hexahydronaphthalen-2-yl)-5-methyl-12-[4-[(E)-oct-3-en-3-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine
SMILESCCCC/C=C(\CC)C1=C2C=CCCC2C(/C2=C3\CCC=C\C3=C(/C)C3=CC=C(C4C=C5CCCCC5=CC4)CC3N(C3C=CC4CCC=CC4C3)C2)CC1
InChIInChI=1S/C54H69N/c1-4-6-7-16-38(5-2)48-31-32-52(51-24-15-14-23-50(48)51)53-36-55(45-29-27-40-18-9-11-20-42(40)34-45)54-35-44(43-26-25-39-17-8-10-19-41(39)33-43)28-30-47(54)37(3)46-21-12-13-22-49(46)53/h11-12,14,16,20-21,23,25,27-30,33,40,42-43,45,51-52,54H,4-10,13,15,17-19,22,24,26,31-32,34-36H2,1-3H3/b38-16+,46-37-,53-49+
InChIKeyDOBXIKDOOUZJIF-SPDUKMGASA-N
XLogP14.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.15
LogP ≤ 514.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4aE,12Z)-10-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-8-(2,3,5,6,7,8-hexahydronaphthalen-2-yl)-5-methyl-12-[4-[(E)-oct-3-en-3-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aE,12Z)-10-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-8-(2,3,5,6,7,8-hexahydronaphthalen-2-yl)-5-methyl-12-[4-[(E)-oct-3-en-3-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine?
The IUPAC name of (4aE,12Z)-10-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-8-(2,3,5,6,7,8-hexahydronaphthalen-2-yl)-5-methyl-12-[4-[(E)-oct-3-en-3-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine (CID 88529977) is (4aE,12Z)-10-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-8-(2,3,5,6,7,8-hexahydronaphthalen-2-yl)-5-methyl-12-[4-[(E)-oct-3-en-3-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine.
What is the SMILES notation for (4aE,12Z)-10-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-8-(2,3,5,6,7,8-hexahydronaphthalen-2-yl)-5-methyl-12-[4-[(E)-oct-3-en-3-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine?
The canonical SMILES for (4aE,12Z)-10-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-8-(2,3,5,6,7,8-hexahydronaphthalen-2-yl)-5-methyl-12-[4-[(E)-oct-3-en-3-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine is CCCC/C=C(\CC)C1=C2C=CCCC2C(/C2=C3\CCC=C\C3=C(/C)C3=CC=C(C4C=C5CCCCC5=CC4)CC3N(C3C=CC4CCC=CC4C3)C2)CC1.
What is the InChIKey of (4aE,12Z)-10-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-8-(2,3,5,6,7,8-hexahydronaphthalen-2-yl)-5-methyl-12-[4-[(E)-oct-3-en-3-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine?
The InChIKey is DOBXIKDOOUZJIF-SPDUKMGASA-N. The full InChI is InChI=1S/C54H69N/c1-4-6-7-16-38(5-2)48-31-32-52(51-24-15-14-23-50(48)51)53-36-55(45-29-27-40-18-9-11-20-42(40)34-45)54-35-44(43-26-25-39-17-8-10-19-41(39)33-43)28-30-47(54)37(3)46-21-12-13-22-49(46)53/h11-12,14,16,20-21,23,25,27-30,33,40,42-43,45,51-52,54H,4-10,13,15,17-19,22,24,26,31-32,34-36H2,1-3H3/b38-16+,46-37-,53-49+.
What are the key properties of (4aE,12Z)-10-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-8-(2,3,5,6,7,8-hexahydronaphthalen-2-yl)-5-methyl-12-[4-[(E)-oct-3-en-3-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine?
(4aE,12Z)-10-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-8-(2,3,5,6,7,8-hexahydronaphthalen-2-yl)-5-methyl-12-[4-[(E)-oct-3-en-3-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine has a molecular weight of 732.15 g/mol, XLogP of 14.45, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aE,12Z)-10-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-8-(2,3,5,6,7,8-hexahydronaphthalen-2-yl)-5-methyl-12-[4-[(E)-oct-3-en-3-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine is sourced from PubChem (CID 88529977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).