(19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-[(4-methyl-1,4-diazepan-1-yl)methyl]-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

C38H55ClN4O5S — CID 149222766

About (19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-[(4-methyl-1,4-diazepan-1-yl)methyl]-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-hydroxy-27,28-dimethyl-23-[(4-methyl-1,4-diazepan-1-yl)methyl]-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 149222766) has the molecular formula C38H55ClN4O5S and a molecular weight of 715.40 g/mol. Its IUPAC name is (19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-[(4-methyl-1,4-diazepan-1-yl)methyl]-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-hydroxy-27,28-dimethyl-23-[(4-methyl-1,4-diazepan-1-yl)methyl]-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: 149222766
• Molecular Formula: C38H55ClN4O5S
• Molecular Weight: 715.40 g/mol
• Exact Mass: 714.36
• IUPAC Name: (19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-[(4-methyl-1,4-diazepan-1-yl)methyl]-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)(CN2CCCN(C)CC2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C38H55ClN4O5S/c1-27-8-6-16-38(45,26-42-18-7-17-41(3)20-21-42)34-14-11-31(34)24-43-19-5-4-9-29-22-33(39)13-10-32(29)25-48-36-15-12-30(23-35(36)43)37(44)40-49(46,47)28(27)2/h10,12-13,15,22-23,27-28,31,34,45H,4-9,11,14,16-21,24-26H2,1-3H3,(H,40,44)/t27-,28+,31-,34+,38-/m0/s1
• InChIKey: RQANDJKYWLGAAS-MLMPYTMJSA-N
• XLogP: 5.72
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.40
LogP ≤ 5	5.72
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-hydroxy-27,28-dimethyl-23-[(4-methyl-1,4-diazepan-1-yl)methyl]-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-hydroxy-27,28-dimethyl-23-[(4-methyl-1,4-diazepan-1-yl)methyl]-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 149222766) is (19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-[(4-methyl-1,4-diazepan-1-yl)methyl]-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-hydroxy-27,28-dimethyl-23-[(4-methyl-1,4-diazepan-1-yl)methyl]-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-hydroxy-27,28-dimethyl-23-[(4-methyl-1,4-diazepan-1-yl)methyl]-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)(CN2CCCN(C)CC2)[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-hydroxy-27,28-dimethyl-23-[(4-methyl-1,4-diazepan-1-yl)methyl]-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 RQANDJKYWLGAAS-MLMPYTMJSA-N. The full InChI is InChI=1S/C38H55ClN4O5S/c1-27-8-6-16-38(45,26-42-18-7-17-41(3)20-21-42)34-14-11-31(34)24-43-19-5-4-9-29-22-33(39)13-10-32(29)25-48-36-15-12-30(23-35(36)43)37(44)40-49(46,47)28(27)2/h10,12-13,15,22-23,27-28,31,34,45H,4-9,11,14,16-21,24-26H2,1-3H3,(H,40,44)/t27-,28+,31-,34+,38-/m0/s1.

What are the key properties of (19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-[(4-methyl-1,4-diazepan-1-yl)methyl]-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-hydroxy-27,28-dimethyl-23-[(4-methyl-1,4-diazepan-1-yl)methyl]-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 715.40 g/mol, XLogP of 5.72, 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-hydroxy-27,28-dimethyl-23-[(4-methyl-1,4-diazepan-1-yl)methyl]-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 149222766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).