(19R,22R,23S,27S,28R)-10-chloro-23-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-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

C36H50ClN3O7S2 — CID 152945111

About (19R,22R,23S,27S,28R)-10-chloro-23-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-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,23S,27S,28R)-10-chloro-23-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-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 152945111) has the molecular formula C36H50ClN3O7S2 and a molecular weight of 736.40 g/mol. Its IUPAC name is (19R,22R,23S,27S,28R)-10-chloro-23-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-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,23S,27S,28R)-10-chloro-23-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-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: 152945111
• Molecular Formula: C36H50ClN3O7S2
• Molecular Weight: 736.40 g/mol
• Exact Mass: 735.28
• IUPAC Name: (19R,22R,23S,27S,28R)-10-chloro-23-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-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)(CN2CCS(=O)(=O)CC2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C36H50ClN3O7S2/c1-25-6-5-14-36(42,24-39-16-18-48(43,44)19-17-39)32-12-9-29(32)22-40-15-4-3-7-27-20-31(37)11-8-30(27)23-47-34-13-10-28(21-33(34)40)35(41)38-49(45,46)26(25)2/h8,10-11,13,20-21,25-26,29,32,42H,3-7,9,12,14-19,22-24H2,1-2H3,(H,38,41)/t25-,26+,29-,32+,36+/m0/s1
• InChIKey: UNPBMVQWMKJJAT-IPDKPOBESA-N
• XLogP: 4.82
• TPSA: 133.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	736.40
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (19R,22R,23S,27S,28R)-10-chloro-23-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-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,23S,27S,28R)-10-chloro-23-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-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 152945111) is (19R,22R,23S,27S,28R)-10-chloro-23-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-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,23S,27S,28R)-10-chloro-23-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-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,23S,27S,28R)-10-chloro-23-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-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)(CN2CCS(=O)(=O)CC2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (19R,22R,23S,27S,28R)-10-chloro-23-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-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 UNPBMVQWMKJJAT-IPDKPOBESA-N. The full InChI is InChI=1S/C36H50ClN3O7S2/c1-25-6-5-14-36(42,24-39-16-18-48(43,44)19-17-39)32-12-9-29(32)22-40-15-4-3-7-27-20-31(37)11-8-30(27)23-47-34-13-10-28(21-33(34)40)35(41)38-49(45,46)26(25)2/h8,10-11,13,20-21,25-26,29,32,42H,3-7,9,12,14-19,22-24H2,1-2H3,(H,38,41)/t25-,26+,29-,32+,36+/m0/s1.

What are the key properties of (19R,22R,23S,27S,28R)-10-chloro-23-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-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,23S,27S,28R)-10-chloro-23-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-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 736.40 g/mol, XLogP of 4.82, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23S,27S,28R)-10-chloro-23-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-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 152945111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).