methyl 17-chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35)-undecaene-23-carboxylate

C36H40ClN5O3S2 — CID 153255463

About methyl 17-chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35)-undecaene-23-carboxylate

methyl 17-chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35)-undecaene-23-carboxylate (PubChem CID 153255463) has the molecular formula C36H40ClN5O3S2 and a molecular weight of 690.34 g/mol. Its IUPAC name is methyl 17-chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35)-undecaene-23-carboxylate.

Molecular Properties

• Compound Name: methyl 17-chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35)-undecaene-23-carboxylate
• PubChem CID: 153255463
• Molecular Formula: C36H40ClN5O3S2
• Molecular Weight: 690.34 g/mol
• Exact Mass: 689.23
• IUPAC Name: methyl 17-chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35)-undecaene-23-carboxylate
• SMILES: COC(=O)c1c(C)c2c3c(Cl)ccc2n1CCCOc1cc(cc2c1CCCC2)SCc1cc(nn1C)CSCc1nn(C)c(C)c1-3
• InChI: InChI=1S/C36H40ClN5O3S2/c1-21-32-30-12-11-28(37)34(32)33-22(2)40(3)39-29(33)20-46-18-24-16-25(41(4)38-24)19-47-26-15-23-9-6-7-10-27(23)31(17-26)45-14-8-13-42(30)35(21)36(43)44-5/h11-12,15-17H,6-10,13-14,18-20H2,1-5H3
• InChIKey: WUEBVEVATBSLMQ-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 76.10 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.34
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 17-chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35)-undecaene-23-carboxylate?

The IUPAC name of methyl 17-chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35)-undecaene-23-carboxylate (CID 153255463) is methyl 17-chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35)-undecaene-23-carboxylate.

What is the SMILES notation for methyl 17-chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35)-undecaene-23-carboxylate?

The canonical SMILES for methyl 17-chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35)-undecaene-23-carboxylate is COC(=O)c1c(C)c2c3c(Cl)ccc2n1CCCOc1cc(cc2c1CCCC2)SCc1cc(nn1C)CSCc1nn(C)c(C)c1-3.

What is the InChIKey of methyl 17-chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35)-undecaene-23-carboxylate?

The InChIKey is WUEBVEVATBSLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClN5O3S2/c1-21-32-30-12-11-28(37)34(32)33-22(2)40(3)39-29(33)20-46-18-24-16-25(41(4)38-24)19-47-26-15-23-9-6-7-10-27(23)31(17-26)45-14-8-13-42(30)35(21)36(43)44-5/h11-12,15-17H,6-10,13-14,18-20H2,1-5H3.

What are the key properties of methyl 17-chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35)-undecaene-23-carboxylate?

methyl 17-chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35)-undecaene-23-carboxylate has a molecular weight of 690.34 g/mol, XLogP of 8.22, 1 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 17-chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35)-undecaene-23-carboxylate is sourced from PubChem (CID 153255463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).