6-[5-(dithiolan-3-yl)pentanoylamino]hexyl (1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) carbonate

C35H49NO9S2 — CID 123626538

IUPAC6-[5-(dithiolan-3-yl)pentanoylamino]hexyl (1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) carbonate
SMILESCC(C)C12OC1C1OC13C1(C)CCC4=C(COC4=O)C1CC1OC13C2OC(=O)OCCCCCCNC(=O)CCCCC1CCSS1
InChIInChI=1S/C35H49NO9S2/c1-20(2)33-27(44-33)28-35(45-28)32(3)14-12-22-23(19-41-29(22)38)24(32)18-25-34(35,43-25)30(33)42-31(39)40-16-9-5-4-8-15-36-26(37)11-7-6-10-21-13-17-46-47-21/h20-21,24-25,27-28,30H,4-19H2,1-3H3,(H,36,37)
InChIKeyXBAWRPUFJHBRIC-UHFFFAOYSA-N
MW691.91 g/mol
LogP5.65
Rot. Bonds14

About 6-[5-(dithiolan-3-yl)pentanoylamino]hexyl (1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) carbonate

6-[5-(dithiolan-3-yl)pentanoylamino]hexyl (1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) carbonate (PubChem CID 123626538) has the molecular formula C35H49NO9S2 and a molecular weight of 691.91 g/mol. Its IUPAC name is 6-[5-(dithiolan-3-yl)pentanoylamino]hexyl (1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) carbonate.

Molecular Properties

Compound Name6-[5-(dithiolan-3-yl)pentanoylamino]hexyl (1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) carbonate
PubChem CID123626538
Molecular FormulaC35H49NO9S2
Molecular Weight691.91 g/mol
Exact Mass691.28
IUPAC Name6-[5-(dithiolan-3-yl)pentanoylamino]hexyl (1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) carbonate
SMILESCC(C)C12OC1C1OC13C1(C)CCC4=C(COC4=O)C1CC1OC13C2OC(=O)OCCCCCCNC(=O)CCCCC1CCSS1
InChIInChI=1S/C35H49NO9S2/c1-20(2)33-27(44-33)28-35(45-28)32(3)14-12-22-23(19-41-29(22)38)24(32)18-25-34(35,43-25)30(33)42-31(39)40-16-9-5-4-8-15-36-26(37)11-7-6-10-21-13-17-46-47-21/h20-21,24-25,27-28,30H,4-19H2,1-3H3,(H,36,37)
InChIKeyXBAWRPUFJHBRIC-UHFFFAOYSA-N
XLogP5.65
TPSA128.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500691.91
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(dithiolan-3-yl)pentanoylamino]hexyl (1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) carbonate?
The IUPAC name of 6-[5-(dithiolan-3-yl)pentanoylamino]hexyl (1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) carbonate (CID 123626538) is 6-[5-(dithiolan-3-yl)pentanoylamino]hexyl (1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) carbonate.
What is the SMILES notation for 6-[5-(dithiolan-3-yl)pentanoylamino]hexyl (1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) carbonate?
The canonical SMILES for 6-[5-(dithiolan-3-yl)pentanoylamino]hexyl (1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) carbonate is CC(C)C12OC1C1OC13C1(C)CCC4=C(COC4=O)C1CC1OC13C2OC(=O)OCCCCCCNC(=O)CCCCC1CCSS1.
What is the InChIKey of 6-[5-(dithiolan-3-yl)pentanoylamino]hexyl (1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) carbonate?
The InChIKey is XBAWRPUFJHBRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49NO9S2/c1-20(2)33-27(44-33)28-35(45-28)32(3)14-12-22-23(19-41-29(22)38)24(32)18-25-34(35,43-25)30(33)42-31(39)40-16-9-5-4-8-15-36-26(37)11-7-6-10-21-13-17-46-47-21/h20-21,24-25,27-28,30H,4-19H2,1-3H3,(H,36,37).
What are the key properties of 6-[5-(dithiolan-3-yl)pentanoylamino]hexyl (1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) carbonate?
6-[5-(dithiolan-3-yl)pentanoylamino]hexyl (1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) carbonate has a molecular weight of 691.91 g/mol, XLogP of 5.65, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(dithiolan-3-yl)pentanoylamino]hexyl (1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) carbonate is sourced from PubChem (CID 123626538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).