[8-[2-[4-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

C41H66N2O10S2 — CID 71511219

IUPAC[8-[2-[4-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(OC(=O)NCCOCCOCCOCCNC(=O)CCCCC4CCSS4)CC(=O)O3)C21
InChIInChI=1S/C41H66N2O10S2/c1-5-29(3)40(46)53-36-25-28(2)24-31-11-10-30(4)35(39(31)36)13-12-32-26-33(27-38(45)51-32)52-41(47)43-16-18-49-20-22-50-21-19-48-17-15-42-37(44)9-7-6-8-34-14-23-54-55-34/h10-11,24,28-30,32-36,39H,5-9,12-23,25-27H2,1-4H3,(H,42,44)(H,43,47)
InChIKeyTXIOIFSNJISPMG-UHFFFAOYSA-N
MW811.12 g/mol
LogP6.81
Rot. Bonds24

About [8-[2-[4-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

[8-[2-[4-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (PubChem CID 71511219) has the molecular formula C41H66N2O10S2 and a molecular weight of 811.12 g/mol. Its IUPAC name is [8-[2-[4-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[8-[2-[4-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
PubChem CID71511219
Molecular FormulaC41H66N2O10S2
Molecular Weight811.12 g/mol
Exact Mass810.42
IUPAC Name[8-[2-[4-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(OC(=O)NCCOCCOCCOCCNC(=O)CCCCC4CCSS4)CC(=O)O3)C21
InChIInChI=1S/C41H66N2O10S2/c1-5-29(3)40(46)53-36-25-28(2)24-31-11-10-30(4)35(39(31)36)13-12-32-26-33(27-38(45)51-32)52-41(47)43-16-18-49-20-22-50-21-19-48-17-15-42-37(44)9-7-6-8-34-14-23-54-55-34/h10-11,24,28-30,32-36,39H,5-9,12-23,25-27H2,1-4H3,(H,42,44)(H,43,47)
InChIKeyTXIOIFSNJISPMG-UHFFFAOYSA-N
XLogP6.81
TPSA147.72 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.12
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-[2-[4-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The IUPAC name of [8-[2-[4-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (CID 71511219) is [8-[2-[4-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.
What is the SMILES notation for [8-[2-[4-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The canonical SMILES for [8-[2-[4-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(OC(=O)NCCOCCOCCOCCNC(=O)CCCCC4CCSS4)CC(=O)O3)C21.
What is the InChIKey of [8-[2-[4-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The InChIKey is TXIOIFSNJISPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H66N2O10S2/c1-5-29(3)40(46)53-36-25-28(2)24-31-11-10-30(4)35(39(31)36)13-12-32-26-33(27-38(45)51-32)52-41(47)43-16-18-49-20-22-50-21-19-48-17-15-42-37(44)9-7-6-8-34-14-23-54-55-34/h10-11,24,28-30,32-36,39H,5-9,12-23,25-27H2,1-4H3,(H,42,44)(H,43,47).
What are the key properties of [8-[2-[4-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
[8-[2-[4-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate has a molecular weight of 811.12 g/mol, XLogP of 6.81, 24 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[2-[4-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is sourced from PubChem (CID 71511219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).