methyl 9-hexyl-21,22-dimethoxy-15-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14(18),16,19,21,23-undecaene-16-carboxylate

C32H31NO4S — CID 162404341

IUPACmethyl 9-hexyl-21,22-dimethoxy-15-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14(18),16,19,21,23-undecaene-16-carboxylate
SMILESCCCCCCn1c2ccccc2c2c3c4cc(OC)c(OC)cc4c4cc(C(=O)OC)sc4c3ccc21
InChIInChI=1S/C32H31NO4S/c1-5-6-7-10-15-33-24-12-9-8-11-19(24)30-25(33)14-13-20-29(30)22-17-27(36-3)26(35-2)16-21(22)23-18-28(32(34)37-4)38-31(20)23/h8-9,11-14,16-18H,5-7,10,15H2,1-4H3
InChIKeyKTELRFHINQNUIX-UHFFFAOYSA-N
MW525.67 g/mol
LogP8.70
Rot. Bonds8

About methyl 9-hexyl-21,22-dimethoxy-15-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14(18),16,19,21,23-undecaene-16-carboxylate

methyl 9-hexyl-21,22-dimethoxy-15-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14(18),16,19,21,23-undecaene-16-carboxylate (PubChem CID 162404341) has the molecular formula C32H31NO4S and a molecular weight of 525.67 g/mol. Its IUPAC name is methyl 9-hexyl-21,22-dimethoxy-15-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14(18),16,19,21,23-undecaene-16-carboxylate.

Molecular Properties

Compound Namemethyl 9-hexyl-21,22-dimethoxy-15-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14(18),16,19,21,23-undecaene-16-carboxylate
PubChem CID162404341
Molecular FormulaC32H31NO4S
Molecular Weight525.67 g/mol
Exact Mass525.20
IUPAC Namemethyl 9-hexyl-21,22-dimethoxy-15-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14(18),16,19,21,23-undecaene-16-carboxylate
SMILESCCCCCCn1c2ccccc2c2c3c4cc(OC)c(OC)cc4c4cc(C(=O)OC)sc4c3ccc21
InChIInChI=1S/C32H31NO4S/c1-5-6-7-10-15-33-24-12-9-8-11-19(24)30-25(33)14-13-20-29(30)22-17-27(36-3)26(35-2)16-21(22)23-18-28(32(34)37-4)38-31(20)23/h8-9,11-14,16-18H,5-7,10,15H2,1-4H3
InChIKeyKTELRFHINQNUIX-UHFFFAOYSA-N
XLogP8.70
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.67
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze methyl 9-hexyl-21,22-dimethoxy-15-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14(18),16,19,21,23-undecaene-16-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 9-hexyl-21,22-dimethoxy-15-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14(18),16,19,21,23-undecaene-16-carboxylate?
The IUPAC name of methyl 9-hexyl-21,22-dimethoxy-15-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14(18),16,19,21,23-undecaene-16-carboxylate (CID 162404341) is methyl 9-hexyl-21,22-dimethoxy-15-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14(18),16,19,21,23-undecaene-16-carboxylate.
What is the SMILES notation for methyl 9-hexyl-21,22-dimethoxy-15-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14(18),16,19,21,23-undecaene-16-carboxylate?
The canonical SMILES for methyl 9-hexyl-21,22-dimethoxy-15-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14(18),16,19,21,23-undecaene-16-carboxylate is CCCCCCn1c2ccccc2c2c3c4cc(OC)c(OC)cc4c4cc(C(=O)OC)sc4c3ccc21.
What is the InChIKey of methyl 9-hexyl-21,22-dimethoxy-15-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14(18),16,19,21,23-undecaene-16-carboxylate?
The InChIKey is KTELRFHINQNUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO4S/c1-5-6-7-10-15-33-24-12-9-8-11-19(24)30-25(33)14-13-20-29(30)22-17-27(36-3)26(35-2)16-21(22)23-18-28(32(34)37-4)38-31(20)23/h8-9,11-14,16-18H,5-7,10,15H2,1-4H3.
What are the key properties of methyl 9-hexyl-21,22-dimethoxy-15-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14(18),16,19,21,23-undecaene-16-carboxylate?
methyl 9-hexyl-21,22-dimethoxy-15-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14(18),16,19,21,23-undecaene-16-carboxylate has a molecular weight of 525.67 g/mol, XLogP of 8.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-hexyl-21,22-dimethoxy-15-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14(18),16,19,21,23-undecaene-16-carboxylate is sourced from PubChem (CID 162404341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).