[3-methyl-1-(methylamino)-1-oxobutan-2-yl] 2-[[2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate

C29H45NO6 — CID 123594004

IUPAC[3-methyl-1-(methylamino)-1-oxobutan-2-yl] 2-[[2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
SMILESCCCCCC(O)CCC1C(O)CC2Cc3c(cccc3OCC(=O)OC(C(=O)NC)C(C)C)CC21
InChIInChI=1S/C29H45NO6/c1-5-6-7-10-21(31)12-13-22-23-14-19-9-8-11-26(24(19)15-20(23)16-25(22)32)35-17-27(33)36-28(18(2)3)29(34)30-4/h8-9,11,18,20-23,25,28,31-32H,5-7,10,12-17H2,1-4H3,(H,30,34)
InChIKeyKEFGJHDJEKCXQX-UHFFFAOYSA-N
MW503.68 g/mol
LogP3.81
Rot. Bonds13

About [3-methyl-1-(methylamino)-1-oxobutan-2-yl] 2-[[2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate

[3-methyl-1-(methylamino)-1-oxobutan-2-yl] 2-[[2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate (PubChem CID 123594004) has the molecular formula C29H45NO6 and a molecular weight of 503.68 g/mol. Its IUPAC name is [3-methyl-1-(methylamino)-1-oxobutan-2-yl] 2-[[2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate.

Molecular Properties

Compound Name[3-methyl-1-(methylamino)-1-oxobutan-2-yl] 2-[[2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
PubChem CID123594004
Molecular FormulaC29H45NO6
Molecular Weight503.68 g/mol
Exact Mass503.32
IUPAC Name[3-methyl-1-(methylamino)-1-oxobutan-2-yl] 2-[[2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
SMILESCCCCCC(O)CCC1C(O)CC2Cc3c(cccc3OCC(=O)OC(C(=O)NC)C(C)C)CC21
InChIInChI=1S/C29H45NO6/c1-5-6-7-10-21(31)12-13-22-23-14-19-9-8-11-26(24(19)15-20(23)16-25(22)32)35-17-27(33)36-28(18(2)3)29(34)30-4/h8-9,11,18,20-23,25,28,31-32H,5-7,10,12-17H2,1-4H3,(H,30,34)
InChIKeyKEFGJHDJEKCXQX-UHFFFAOYSA-N
XLogP3.81
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.68
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-methyl-1-(methylamino)-1-oxobutan-2-yl] 2-[[2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-(methylamino)-1-oxobutan-2-yl] 2-[[2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?
The IUPAC name of [3-methyl-1-(methylamino)-1-oxobutan-2-yl] 2-[[2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate (CID 123594004) is [3-methyl-1-(methylamino)-1-oxobutan-2-yl] 2-[[2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate.
What is the SMILES notation for [3-methyl-1-(methylamino)-1-oxobutan-2-yl] 2-[[2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?
The canonical SMILES for [3-methyl-1-(methylamino)-1-oxobutan-2-yl] 2-[[2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate is CCCCCC(O)CCC1C(O)CC2Cc3c(cccc3OCC(=O)OC(C(=O)NC)C(C)C)CC21.
What is the InChIKey of [3-methyl-1-(methylamino)-1-oxobutan-2-yl] 2-[[2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?
The InChIKey is KEFGJHDJEKCXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45NO6/c1-5-6-7-10-21(31)12-13-22-23-14-19-9-8-11-26(24(19)15-20(23)16-25(22)32)35-17-27(33)36-28(18(2)3)29(34)30-4/h8-9,11,18,20-23,25,28,31-32H,5-7,10,12-17H2,1-4H3,(H,30,34).
What are the key properties of [3-methyl-1-(methylamino)-1-oxobutan-2-yl] 2-[[2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?
[3-methyl-1-(methylamino)-1-oxobutan-2-yl] 2-[[2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate has a molecular weight of 503.68 g/mol, XLogP of 3.81, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-(methylamino)-1-oxobutan-2-yl] 2-[[2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate is sourced from PubChem (CID 123594004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).