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

C39H61NO8S2 — CID 71511312

IUPAC[8-[2-[4-[6-[5-(dithiolan-3-yl)pentanoylamino]hexoxycarbonyloxy]-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)OCCCCCCNC(=O)CCCCC4CCSS4)CC(=O)O3)C21
InChIInChI=1S/C39H61NO8S2/c1-5-27(3)38(43)48-34-23-26(2)22-29-15-14-28(4)33(37(29)34)17-16-30-24-31(25-36(42)46-30)47-39(44)45-20-11-7-6-10-19-40-35(41)13-9-8-12-32-18-21-49-50-32/h14-15,22,26-28,30-34,37H,5-13,16-21,23-25H2,1-4H3,(H,40,41)
InChIKeyTXPRMUVPQNOBNW-UHFFFAOYSA-N
MW736.05 g/mol
LogP8.75
Rot. Bonds19

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

[8-[2-[4-[6-[5-(dithiolan-3-yl)pentanoylamino]hexoxycarbonyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (PubChem CID 71511312) has the molecular formula C39H61NO8S2 and a molecular weight of 736.05 g/mol. Its IUPAC name is [8-[2-[4-[6-[5-(dithiolan-3-yl)pentanoylamino]hexoxycarbonyloxy]-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-[6-[5-(dithiolan-3-yl)pentanoylamino]hexoxycarbonyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
PubChem CID71511312
Molecular FormulaC39H61NO8S2
Molecular Weight736.05 g/mol
Exact Mass735.38
IUPAC Name[8-[2-[4-[6-[5-(dithiolan-3-yl)pentanoylamino]hexoxycarbonyloxy]-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)OCCCCCCNC(=O)CCCCC4CCSS4)CC(=O)O3)C21
InChIInChI=1S/C39H61NO8S2/c1-5-27(3)38(43)48-34-23-26(2)22-29-15-14-28(4)33(37(29)34)17-16-30-24-31(25-36(42)46-30)47-39(44)45-20-11-7-6-10-19-40-35(41)13-9-8-12-32-18-21-49-50-32/h14-15,22,26-28,30-34,37H,5-13,16-21,23-25H2,1-4H3,(H,40,41)
InChIKeyTXPRMUVPQNOBNW-UHFFFAOYSA-N
XLogP8.75
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.05
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[6-[5-(dithiolan-3-yl)pentanoylamino]hexoxycarbonyloxy]-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-[6-[5-(dithiolan-3-yl)pentanoylamino]hexoxycarbonyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (CID 71511312) is [8-[2-[4-[6-[5-(dithiolan-3-yl)pentanoylamino]hexoxycarbonyloxy]-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-[6-[5-(dithiolan-3-yl)pentanoylamino]hexoxycarbonyloxy]-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-[6-[5-(dithiolan-3-yl)pentanoylamino]hexoxycarbonyloxy]-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)OCCCCCCNC(=O)CCCCC4CCSS4)CC(=O)O3)C21.
What is the InChIKey of [8-[2-[4-[6-[5-(dithiolan-3-yl)pentanoylamino]hexoxycarbonyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The InChIKey is TXPRMUVPQNOBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H61NO8S2/c1-5-27(3)38(43)48-34-23-26(2)22-29-15-14-28(4)33(37(29)34)17-16-30-24-31(25-36(42)46-30)47-39(44)45-20-11-7-6-10-19-40-35(41)13-9-8-12-32-18-21-49-50-32/h14-15,22,26-28,30-34,37H,5-13,16-21,23-25H2,1-4H3,(H,40,41).
What are the key properties of [8-[2-[4-[6-[5-(dithiolan-3-yl)pentanoylamino]hexoxycarbonyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
[8-[2-[4-[6-[5-(dithiolan-3-yl)pentanoylamino]hexoxycarbonyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate has a molecular weight of 736.05 g/mol, XLogP of 8.75, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[2-[4-[6-[5-(dithiolan-3-yl)pentanoylamino]hexoxycarbonyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is sourced from PubChem (CID 71511312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).