[8-[2-[4-[12-[5-(dithiolan-3-yl)pentanoylamino]dodecylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

C45H74N2O7S2 — CID 71511247

IUPAC[8-[2-[4-[12-[5-(dithiolan-3-yl)pentanoylamino]dodecylcarbamoyloxy]-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)NCCCCCCCCCCCCNC(=O)CCCCC4CCSS4)CC(=O)O3)C21
InChIInChI=1S/C45H74N2O7S2/c1-5-33(3)44(50)54-40-29-32(2)28-35-21-20-34(4)39(43(35)40)23-22-36-30-37(31-42(49)52-36)53-45(51)47-26-17-13-11-9-7-6-8-10-12-16-25-46-41(48)19-15-14-18-38-24-27-55-56-38/h20-21,28,32-34,36-40,43H,5-19,22-27,29-31H2,1-4H3,(H,46,48)(H,47,51)
InChIKeyHGRCCKCIUAXSQQ-UHFFFAOYSA-N
MW819.23 g/mol
LogP10.66
Rot. Bonds25

About [8-[2-[4-[12-[5-(dithiolan-3-yl)pentanoylamino]dodecylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

[8-[2-[4-[12-[5-(dithiolan-3-yl)pentanoylamino]dodecylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (PubChem CID 71511247) has the molecular formula C45H74N2O7S2 and a molecular weight of 819.23 g/mol. Its IUPAC name is [8-[2-[4-[12-[5-(dithiolan-3-yl)pentanoylamino]dodecylcarbamoyloxy]-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-[12-[5-(dithiolan-3-yl)pentanoylamino]dodecylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
PubChem CID71511247
Molecular FormulaC45H74N2O7S2
Molecular Weight819.23 g/mol
Exact Mass818.49
IUPAC Name[8-[2-[4-[12-[5-(dithiolan-3-yl)pentanoylamino]dodecylcarbamoyloxy]-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)NCCCCCCCCCCCCNC(=O)CCCCC4CCSS4)CC(=O)O3)C21
InChIInChI=1S/C45H74N2O7S2/c1-5-33(3)44(50)54-40-29-32(2)28-35-21-20-34(4)39(43(35)40)23-22-36-30-37(31-42(49)52-36)53-45(51)47-26-17-13-11-9-7-6-8-10-12-16-25-46-41(48)19-15-14-18-38-24-27-55-56-38/h20-21,28,32-34,36-40,43H,5-19,22-27,29-31H2,1-4H3,(H,46,48)(H,47,51)
InChIKeyHGRCCKCIUAXSQQ-UHFFFAOYSA-N
XLogP10.66
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.23
LogP ≤ 510.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[12-[5-(dithiolan-3-yl)pentanoylamino]dodecylcarbamoyloxy]-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-[12-[5-(dithiolan-3-yl)pentanoylamino]dodecylcarbamoyloxy]-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-[12-[5-(dithiolan-3-yl)pentanoylamino]dodecylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (CID 71511247) is [8-[2-[4-[12-[5-(dithiolan-3-yl)pentanoylamino]dodecylcarbamoyloxy]-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-[12-[5-(dithiolan-3-yl)pentanoylamino]dodecylcarbamoyloxy]-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-[12-[5-(dithiolan-3-yl)pentanoylamino]dodecylcarbamoyloxy]-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)NCCCCCCCCCCCCNC(=O)CCCCC4CCSS4)CC(=O)O3)C21.
What is the InChIKey of [8-[2-[4-[12-[5-(dithiolan-3-yl)pentanoylamino]dodecylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The InChIKey is HGRCCKCIUAXSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H74N2O7S2/c1-5-33(3)44(50)54-40-29-32(2)28-35-21-20-34(4)39(43(35)40)23-22-36-30-37(31-42(49)52-36)53-45(51)47-26-17-13-11-9-7-6-8-10-12-16-25-46-41(48)19-15-14-18-38-24-27-55-56-38/h20-21,28,32-34,36-40,43H,5-19,22-27,29-31H2,1-4H3,(H,46,48)(H,47,51).
What are the key properties of [8-[2-[4-[12-[5-(dithiolan-3-yl)pentanoylamino]dodecylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
[8-[2-[4-[12-[5-(dithiolan-3-yl)pentanoylamino]dodecylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate has a molecular weight of 819.23 g/mol, XLogP of 10.66, 25 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[2-[4-[12-[5-(dithiolan-3-yl)pentanoylamino]dodecylcarbamoyloxy]-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is sourced from PubChem (CID 71511247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).