(19R,22R,23R,27S,28R)-10-chloro-23-(1,4-dioxa-8-azaspiro[4.5]decan-8-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

C39H54ClN3O7S — CID 147583520

About (19R,22R,23R,27S,28R)-10-chloro-23-(1,4-dioxa-8-azaspiro[4.5]decan-8-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-(1,4-dioxa-8-azaspiro[4.5]decan-8-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 147583520) has the molecular formula C39H54ClN3O7S and a molecular weight of 744.40 g/mol. Its IUPAC name is (19R,22R,23R,27S,28R)-10-chloro-23-(1,4-dioxa-8-azaspiro[4.5]decan-8-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-(1,4-dioxa-8-azaspiro[4.5]decan-8-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: 147583520
• Molecular Formula: C39H54ClN3O7S
• Molecular Weight: 744.40 g/mol
• Exact Mass: 743.34
• IUPAC Name: (19R,22R,23R,27S,28R)-10-chloro-23-(1,4-dioxa-8-azaspiro[4.5]decan-8-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)(CN2CCC3(CC2)OCCO3)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C39H54ClN3O7S/c1-27-6-5-14-38(45,26-42-18-15-39(16-19-42)49-20-21-50-39)34-12-9-31(34)24-43-17-4-3-7-29-22-33(40)11-8-32(29)25-48-36-13-10-30(23-35(36)43)37(44)41-51(46,47)28(27)2/h8,10-11,13,22-23,27-28,31,34,45H,3-7,9,12,14-21,24-26H2,1-2H3,(H,41,44)/t27-,28+,31-,34+,38-/m0/s1
• InChIKey: UYPJOZUZCPDRHI-MLMPYTMJSA-N
• XLogP: 5.93
• TPSA: 117.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.40
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (19R,22R,23R,27S,28R)-10-chloro-23-(1,4-dioxa-8-azaspiro[4.5]decan-8-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-(1,4-dioxa-8-azaspiro[4.5]decan-8-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 147583520) is (19R,22R,23R,27S,28R)-10-chloro-23-(1,4-dioxa-8-azaspiro[4.5]decan-8-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-(1,4-dioxa-8-azaspiro[4.5]decan-8-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-(1,4-dioxa-8-azaspiro[4.5]decan-8-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)(CN2CCC3(CC2)OCCO3)[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-(1,4-dioxa-8-azaspiro[4.5]decan-8-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 UYPJOZUZCPDRHI-MLMPYTMJSA-N. The full InChI is InChI=1S/C39H54ClN3O7S/c1-27-6-5-14-38(45,26-42-18-15-39(16-19-42)49-20-21-50-39)34-12-9-31(34)24-43-17-4-3-7-29-22-33(40)11-8-32(29)25-48-36-13-10-30(23-35(36)43)37(44)41-51(46,47)28(27)2/h8,10-11,13,22-23,27-28,31,34,45H,3-7,9,12,14-21,24-26H2,1-2H3,(H,41,44)/t27-,28+,31-,34+,38-/m0/s1.

What are the key properties of (19R,22R,23R,27S,28R)-10-chloro-23-(1,4-dioxa-8-azaspiro[4.5]decan-8-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-(1,4-dioxa-8-azaspiro[4.5]decan-8-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 744.40 g/mol, XLogP of 5.93, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23R,27S,28R)-10-chloro-23-(1,4-dioxa-8-azaspiro[4.5]decan-8-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 147583520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).