(19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-[(2R)-3-oxomorpholin-2-yl]-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

C35H46ClN3O7S — CID 163433563

About (19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-[(2R)-3-oxomorpholin-2-yl]-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-hydroxy-27,28-dimethyl-29,29-dioxo-23-[(2R)-3-oxomorpholin-2-yl]-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 163433563) has the molecular formula C35H46ClN3O7S and a molecular weight of 688.29 g/mol. Its IUPAC name is (19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-[(2R)-3-oxomorpholin-2-yl]-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-hydroxy-27,28-dimethyl-29,29-dioxo-23-[(2R)-3-oxomorpholin-2-yl]-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: 163433563
• Molecular Formula: C35H46ClN3O7S
• Molecular Weight: 688.29 g/mol
• Exact Mass: 687.27
• IUPAC Name: (19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-[(2R)-3-oxomorpholin-2-yl]-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)([C@H]2OCCNC2=O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C35H46ClN3O7S/c1-22-6-5-14-35(42,32-34(41)37-15-17-45-32)29-12-9-26(29)20-39-16-4-3-7-24-18-28(36)11-8-27(24)21-46-31-13-10-25(19-30(31)39)33(40)38-47(43,44)23(22)2/h8,10-11,13,18-19,22-23,26,29,32,42H,3-7,9,12,14-17,20-21H2,1-2H3,(H,37,41)(H,38,40)/t22-,23+,26-,29+,32-,35-/m0/s1
• InChIKey: ASNLLYGYYVRODZ-FHYATXAZSA-N
• XLogP: 4.60
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.29
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-[(2R)-3-oxomorpholin-2-yl]-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-hydroxy-27,28-dimethyl-29,29-dioxo-23-[(2R)-3-oxomorpholin-2-yl]-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 163433563) is (19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-[(2R)-3-oxomorpholin-2-yl]-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-hydroxy-27,28-dimethyl-29,29-dioxo-23-[(2R)-3-oxomorpholin-2-yl]-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-hydroxy-27,28-dimethyl-29,29-dioxo-23-[(2R)-3-oxomorpholin-2-yl]-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)([C@H]2OCCNC2=O)[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-hydroxy-27,28-dimethyl-29,29-dioxo-23-[(2R)-3-oxomorpholin-2-yl]-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 ASNLLYGYYVRODZ-FHYATXAZSA-N. The full InChI is InChI=1S/C35H46ClN3O7S/c1-22-6-5-14-35(42,32-34(41)37-15-17-45-32)29-12-9-26(29)20-39-16-4-3-7-24-18-28(36)11-8-27(24)21-46-31-13-10-25(19-30(31)39)33(40)38-47(43,44)23(22)2/h8,10-11,13,18-19,22-23,26,29,32,42H,3-7,9,12,14-17,20-21H2,1-2H3,(H,37,41)(H,38,40)/t22-,23+,26-,29+,32-,35-/m0/s1.

What are the key properties of (19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-[(2R)-3-oxomorpholin-2-yl]-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-hydroxy-27,28-dimethyl-29,29-dioxo-23-[(2R)-3-oxomorpholin-2-yl]-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 688.29 g/mol, XLogP of 4.60, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-[(2R)-3-oxomorpholin-2-yl]-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 163433563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).