(19R,22R,23R,27S,28R)-10-chloro-23-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)-23-hydroxy-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one

C40H51ClN4O5S — CID 146842806

About (19R,22R,23R,27S,28R)-10-chloro-23-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)-23-hydroxy-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one

(19R,22R,23R,27S,28R)-10-chloro-23-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)-23-hydroxy-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one (PubChem CID 146842806) has the molecular formula C40H51ClN4O5S and a molecular weight of 735.39 g/mol. Its IUPAC name is (19R,22R,23R,27S,28R)-10-chloro-23-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)-23-hydroxy-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one.

Molecular Properties

• Compound Name: (19R,22R,23R,27S,28R)-10-chloro-23-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)-23-hydroxy-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one
• PubChem CID: 146842806
• Molecular Formula: C40H51ClN4O5S
• Molecular Weight: 735.39 g/mol
• Exact Mass: 734.33
• IUPAC Name: (19R,22R,23R,27S,28R)-10-chloro-23-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)-23-hydroxy-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one
• SMILES: C[C@@H]1[C@@H](C)CCC[C@](O)(CN2CCc3ccncc3C2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C40H51ClN4O5S/c1-27-6-5-16-40(47,26-44-19-15-29-14-17-42-22-34(29)23-44)36-12-9-32(36)24-45-18-4-3-7-30-20-35(41)11-8-33(30)25-50-38-13-10-31(21-37(38)45)39(46)43-51(48,49)28(27)2/h8,10-11,13-14,17,20-22,27-28,32,36,47H,3-7,9,12,15-16,18-19,23-26H2,1-2H3,(H,43,46)/t27-,28+,32-,36+,40-/m0/s1
• InChIKey: MMKWVKDIOUESAJ-GCZOTOMXSA-N
• XLogP: 6.54
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.39
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (19R,22R,23R,27S,28R)-10-chloro-23-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)-23-hydroxy-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one?

The IUPAC name of (19R,22R,23R,27S,28R)-10-chloro-23-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)-23-hydroxy-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one (CID 146842806) is (19R,22R,23R,27S,28R)-10-chloro-23-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)-23-hydroxy-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one.

What is the SMILES notation for (19R,22R,23R,27S,28R)-10-chloro-23-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)-23-hydroxy-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one?

The canonical SMILES for (19R,22R,23R,27S,28R)-10-chloro-23-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)-23-hydroxy-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one is C[C@@H]1[C@@H](C)CCC[C@](O)(CN2CCc3ccncc3C2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (19R,22R,23R,27S,28R)-10-chloro-23-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)-23-hydroxy-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one?

The InChIKey is MMKWVKDIOUESAJ-GCZOTOMXSA-N. The full InChI is InChI=1S/C40H51ClN4O5S/c1-27-6-5-16-40(47,26-44-19-15-29-14-17-42-22-34(29)23-44)36-12-9-32(36)24-45-18-4-3-7-30-20-35(41)11-8-33(30)25-50-38-13-10-31(21-37(38)45)39(46)43-51(48,49)28(27)2/h8,10-11,13-14,17,20-22,27-28,32,36,47H,3-7,9,12,15-16,18-19,23-26H2,1-2H3,(H,43,46)/t27-,28+,32-,36+,40-/m0/s1.

What are the key properties of (19R,22R,23R,27S,28R)-10-chloro-23-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)-23-hydroxy-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one?

(19R,22R,23R,27S,28R)-10-chloro-23-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)-23-hydroxy-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one has a molecular weight of 735.39 g/mol, XLogP of 6.54, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23R,27S,28R)-10-chloro-23-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)-23-hydroxy-27,28-dimethyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-31-one is sourced from PubChem (CID 146842806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).