[(1S,4R)-4-[(1R,3aS,4S,5S,7aR)-4-(cyanomethyl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methyl-3-oxocyclohexyl] acetate

C29H47NO3 — CID 14562423

IUPAC[(1S,4R)-4-[(1R,3aS,4S,5S,7aR)-4-(cyanomethyl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methyl-3-oxocyclohexyl] acetate
SMILESCC(=O)O[C@H]1CC[C@](C)([C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]3[C@@H]2CC#N)C(=O)C1
InChIInChI=1S/C29H47NO3/c1-19(2)8-7-9-20(3)24-10-11-25-23(14-17-30)26(13-16-28(24,25)5)29(6)15-12-22(18-27(29)32)33-21(4)31/h19-20,22-26H,7-16,18H2,1-6H3/t20-,22+,23+,24-,25+,26+,28-,29-/m1/s1
InChIKeyQGKXPZZNUBNFDC-WPAZHYIDSA-N
MW457.70 g/mol
LogP7.11
Rot. Bonds8

About [(1S,4R)-4-[(1R,3aS,4S,5S,7aR)-4-(cyanomethyl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methyl-3-oxocyclohexyl] acetate

[(1S,4R)-4-[(1R,3aS,4S,5S,7aR)-4-(cyanomethyl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methyl-3-oxocyclohexyl] acetate (PubChem CID 14562423) has the molecular formula C29H47NO3 and a molecular weight of 457.70 g/mol. Its IUPAC name is [(1S,4R)-4-[(1R,3aS,4S,5S,7aR)-4-(cyanomethyl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methyl-3-oxocyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,4R)-4-[(1R,3aS,4S,5S,7aR)-4-(cyanomethyl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methyl-3-oxocyclohexyl] acetate
PubChem CID14562423
Molecular FormulaC29H47NO3
Molecular Weight457.70 g/mol
Exact Mass457.36
IUPAC Name[(1S,4R)-4-[(1R,3aS,4S,5S,7aR)-4-(cyanomethyl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methyl-3-oxocyclohexyl] acetate
SMILESCC(=O)O[C@H]1CC[C@](C)([C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]3[C@@H]2CC#N)C(=O)C1
InChIInChI=1S/C29H47NO3/c1-19(2)8-7-9-20(3)24-10-11-25-23(14-17-30)26(13-16-28(24,25)5)29(6)15-12-22(18-27(29)32)33-21(4)31/h19-20,22-26H,7-16,18H2,1-6H3/t20-,22+,23+,24-,25+,26+,28-,29-/m1/s1
InChIKeyQGKXPZZNUBNFDC-WPAZHYIDSA-N
XLogP7.11
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.70
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,4R)-4-[(1R,3aS,4S,5S,7aR)-4-(cyanomethyl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methyl-3-oxocyclohexyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-[(1R,3aS,4S,5S,7aR)-4-(cyanomethyl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methyl-3-oxocyclohexyl] acetate?
The IUPAC name of [(1S,4R)-4-[(1R,3aS,4S,5S,7aR)-4-(cyanomethyl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methyl-3-oxocyclohexyl] acetate (CID 14562423) is [(1S,4R)-4-[(1R,3aS,4S,5S,7aR)-4-(cyanomethyl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methyl-3-oxocyclohexyl] acetate.
What is the SMILES notation for [(1S,4R)-4-[(1R,3aS,4S,5S,7aR)-4-(cyanomethyl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methyl-3-oxocyclohexyl] acetate?
The canonical SMILES for [(1S,4R)-4-[(1R,3aS,4S,5S,7aR)-4-(cyanomethyl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methyl-3-oxocyclohexyl] acetate is CC(=O)O[C@H]1CC[C@](C)([C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]3[C@@H]2CC#N)C(=O)C1.
What is the InChIKey of [(1S,4R)-4-[(1R,3aS,4S,5S,7aR)-4-(cyanomethyl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methyl-3-oxocyclohexyl] acetate?
The InChIKey is QGKXPZZNUBNFDC-WPAZHYIDSA-N. The full InChI is InChI=1S/C29H47NO3/c1-19(2)8-7-9-20(3)24-10-11-25-23(14-17-30)26(13-16-28(24,25)5)29(6)15-12-22(18-27(29)32)33-21(4)31/h19-20,22-26H,7-16,18H2,1-6H3/t20-,22+,23+,24-,25+,26+,28-,29-/m1/s1.
What are the key properties of [(1S,4R)-4-[(1R,3aS,4S,5S,7aR)-4-(cyanomethyl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methyl-3-oxocyclohexyl] acetate?
[(1S,4R)-4-[(1R,3aS,4S,5S,7aR)-4-(cyanomethyl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methyl-3-oxocyclohexyl] acetate has a molecular weight of 457.70 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-[(1R,3aS,4S,5S,7aR)-4-(cyanomethyl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methyl-3-oxocyclohexyl] acetate is sourced from PubChem (CID 14562423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).