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

C37H57NO9S2 — CID 71511282

IUPAC[8-[2-[4-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxycarbonyloxy]-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)OCCOCCNC(=O)CCCCC4CCSS4)CC(=O)O3)C21
InChIInChI=1S/C37H57NO9S2/c1-5-25(3)36(41)47-32-21-24(2)20-27-11-10-26(4)31(35(27)32)13-12-28-22-29(23-34(40)45-28)46-37(42)44-18-17-43-16-15-38-33(39)9-7-6-8-30-14-19-48-49-30/h10-11,20,24-26,28-32,35H,5-9,12-19,21-23H2,1-4H3,(H,38,39)
InChIKeyKYQJEGGUYFERBI-UHFFFAOYSA-N
MW723.99 g/mol
LogP7.20
Rot. Bonds18

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

[8-[2-[4-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxycarbonyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (PubChem CID 71511282) has the molecular formula C37H57NO9S2 and a molecular weight of 723.99 g/mol. Its IUPAC name is [8-[2-[4-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxycarbonyloxy]-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-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxycarbonyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
PubChem CID71511282
Molecular FormulaC37H57NO9S2
Molecular Weight723.99 g/mol
Exact Mass723.35
IUPAC Name[8-[2-[4-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxycarbonyloxy]-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)OCCOCCNC(=O)CCCCC4CCSS4)CC(=O)O3)C21
InChIInChI=1S/C37H57NO9S2/c1-5-25(3)36(41)47-32-21-24(2)20-27-11-10-26(4)31(35(27)32)13-12-28-22-29(23-34(40)45-28)46-37(42)44-18-17-43-16-15-38-33(39)9-7-6-8-30-14-19-48-49-30/h10-11,20,24-26,28-32,35H,5-9,12-19,21-23H2,1-4H3,(H,38,39)
InChIKeyKYQJEGGUYFERBI-UHFFFAOYSA-N
XLogP7.20
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.99
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

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

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Frequently Asked Questions

What is the IUPAC name of [8-[2-[4-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxycarbonyloxy]-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-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxycarbonyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (CID 71511282) is [8-[2-[4-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxycarbonyloxy]-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-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxycarbonyloxy]-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-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxycarbonyloxy]-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)OCCOCCNC(=O)CCCCC4CCSS4)CC(=O)O3)C21.
What is the InChIKey of [8-[2-[4-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxycarbonyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The InChIKey is KYQJEGGUYFERBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H57NO9S2/c1-5-25(3)36(41)47-32-21-24(2)20-27-11-10-26(4)31(35(27)32)13-12-28-22-29(23-34(40)45-28)46-37(42)44-18-17-43-16-15-38-33(39)9-7-6-8-30-14-19-48-49-30/h10-11,20,24-26,28-32,35H,5-9,12-19,21-23H2,1-4H3,(H,38,39).
What are the key properties of [8-[2-[4-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxycarbonyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
[8-[2-[4-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxycarbonyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate has a molecular weight of 723.99 g/mol, XLogP of 7.20, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[2-[4-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxycarbonyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is sourced from PubChem (CID 71511282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).