(3R,6R,7S,16S)-26-chloro-16-hydroxy-7-methoxy-13-methyl-N-methylsulfonyl-14-oxo-21-oxa-1,13-diazapentacyclo[15.15.2.03,6.020,33.023,28]tetratriaconta-17(34),18,20(33),23(28),24,26-hexaene-16-carboxamide

C35H48ClN3O7S — CID 167297038

About (3R,6R,7S,16S)-26-chloro-16-hydroxy-7-methoxy-13-methyl-N-methylsulfonyl-14-oxo-21-oxa-1,13-diazapentacyclo[15.15.2.03,6.020,33.023,28]tetratriaconta-17(34),18,20(33),23(28),24,26-hexaene-16-carboxamide

(3R,6R,7S,16S)-26-chloro-16-hydroxy-7-methoxy-13-methyl-N-methylsulfonyl-14-oxo-21-oxa-1,13-diazapentacyclo[15.15.2.03,6.020,33.023,28]tetratriaconta-17(34),18,20(33),23(28),24,26-hexaene-16-carboxamide (PubChem CID 167297038) has the molecular formula C35H48ClN3O7S and a molecular weight of 690.30 g/mol. Its IUPAC name is (3R,6R,7S,16S)-26-chloro-16-hydroxy-7-methoxy-13-methyl-N-methylsulfonyl-14-oxo-21-oxa-1,13-diazapentacyclo[15.15.2.03,6.020,33.023,28]tetratriaconta-17(34),18,20(33),23(28),24,26-hexaene-16-carboxamide.

Molecular Properties

• Compound Name: (3R,6R,7S,16S)-26-chloro-16-hydroxy-7-methoxy-13-methyl-N-methylsulfonyl-14-oxo-21-oxa-1,13-diazapentacyclo[15.15.2.03,6.020,33.023,28]tetratriaconta-17(34),18,20(33),23(28),24,26-hexaene-16-carboxamide
• PubChem CID: 167297038
• Molecular Formula: C35H48ClN3O7S
• Molecular Weight: 690.30 g/mol
• Exact Mass: 689.29
• IUPAC Name: (3R,6R,7S,16S)-26-chloro-16-hydroxy-7-methoxy-13-methyl-N-methylsulfonyl-14-oxo-21-oxa-1,13-diazapentacyclo[15.15.2.03,6.020,33.023,28]tetratriaconta-17(34),18,20(33),23(28),24,26-hexaene-16-carboxamide
• SMILES: CO[C@H]1CCCCCN(C)C(=O)C[C@@](O)(C(=O)NS(C)(=O)=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C35H48ClN3O7S/c1-38-17-7-4-5-10-31(45-2)29-15-12-25(29)22-39-18-8-6-9-24-19-28(36)14-11-26(24)23-46-32-16-13-27(20-30(32)39)35(42,21-33(38)40)34(41)37-47(3,43)44/h11,13-14,16,19-20,25,29,31,42H,4-10,12,15,17-18,21-23H2,1-3H3,(H,37,41)/t25-,29+,31-,35-/m0/s1
• InChIKey: DQXDBFTXUOCCMR-BLENXHACSA-N
• XLogP: 4.79
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.30
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,6R,7S,16S)-26-chloro-16-hydroxy-7-methoxy-13-methyl-N-methylsulfonyl-14-oxo-21-oxa-1,13-diazapentacyclo[15.15.2.03,6.020,33.023,28]tetratriaconta-17(34),18,20(33),23(28),24,26-hexaene-16-carboxamide?

The IUPAC name of (3R,6R,7S,16S)-26-chloro-16-hydroxy-7-methoxy-13-methyl-N-methylsulfonyl-14-oxo-21-oxa-1,13-diazapentacyclo[15.15.2.03,6.020,33.023,28]tetratriaconta-17(34),18,20(33),23(28),24,26-hexaene-16-carboxamide (CID 167297038) is (3R,6R,7S,16S)-26-chloro-16-hydroxy-7-methoxy-13-methyl-N-methylsulfonyl-14-oxo-21-oxa-1,13-diazapentacyclo[15.15.2.03,6.020,33.023,28]tetratriaconta-17(34),18,20(33),23(28),24,26-hexaene-16-carboxamide.

What is the SMILES notation for (3R,6R,7S,16S)-26-chloro-16-hydroxy-7-methoxy-13-methyl-N-methylsulfonyl-14-oxo-21-oxa-1,13-diazapentacyclo[15.15.2.03,6.020,33.023,28]tetratriaconta-17(34),18,20(33),23(28),24,26-hexaene-16-carboxamide?

The canonical SMILES for (3R,6R,7S,16S)-26-chloro-16-hydroxy-7-methoxy-13-methyl-N-methylsulfonyl-14-oxo-21-oxa-1,13-diazapentacyclo[15.15.2.03,6.020,33.023,28]tetratriaconta-17(34),18,20(33),23(28),24,26-hexaene-16-carboxamide is CO[C@H]1CCCCCN(C)C(=O)C[C@@](O)(C(=O)NS(C)(=O)=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21.

What is the InChIKey of (3R,6R,7S,16S)-26-chloro-16-hydroxy-7-methoxy-13-methyl-N-methylsulfonyl-14-oxo-21-oxa-1,13-diazapentacyclo[15.15.2.03,6.020,33.023,28]tetratriaconta-17(34),18,20(33),23(28),24,26-hexaene-16-carboxamide?

The InChIKey is DQXDBFTXUOCCMR-BLENXHACSA-N. The full InChI is InChI=1S/C35H48ClN3O7S/c1-38-17-7-4-5-10-31(45-2)29-15-12-25(29)22-39-18-8-6-9-24-19-28(36)14-11-26(24)23-46-32-16-13-27(20-30(32)39)35(42,21-33(38)40)34(41)37-47(3,43)44/h11,13-14,16,19-20,25,29,31,42H,4-10,12,15,17-18,21-23H2,1-3H3,(H,37,41)/t25-,29+,31-,35-/m0/s1.

What are the key properties of (3R,6R,7S,16S)-26-chloro-16-hydroxy-7-methoxy-13-methyl-N-methylsulfonyl-14-oxo-21-oxa-1,13-diazapentacyclo[15.15.2.03,6.020,33.023,28]tetratriaconta-17(34),18,20(33),23(28),24,26-hexaene-16-carboxamide?

(3R,6R,7S,16S)-26-chloro-16-hydroxy-7-methoxy-13-methyl-N-methylsulfonyl-14-oxo-21-oxa-1,13-diazapentacyclo[15.15.2.03,6.020,33.023,28]tetratriaconta-17(34),18,20(33),23(28),24,26-hexaene-16-carboxamide has a molecular weight of 690.30 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,7S,16S)-26-chloro-16-hydroxy-7-methoxy-13-methyl-N-methylsulfonyl-14-oxo-21-oxa-1,13-diazapentacyclo[15.15.2.03,6.020,33.023,28]tetratriaconta-17(34),18,20(33),23(28),24,26-hexaene-16-carboxamide is sourced from PubChem (CID 167297038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).