(19R,22R,23R,24E,27S,28R)-10-chloro-23-[(2R)-2-hydroxy-3-methylbutyl]-23-methoxy-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),8,10,24-heptaen-31-one

C37H51ClN2O6S — CID 166942178

About (19R,22R,23R,24E,27S,28R)-10-chloro-23-[(2R)-2-hydroxy-3-methylbutyl]-23-methoxy-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),8,10,24-heptaen-31-one

(19R,22R,23R,24E,27S,28R)-10-chloro-23-[(2R)-2-hydroxy-3-methylbutyl]-23-methoxy-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),8,10,24-heptaen-31-one (PubChem CID 166942178) has the molecular formula C37H51ClN2O6S and a molecular weight of 687.34 g/mol. Its IUPAC name is (19R,22R,23R,24E,27S,28R)-10-chloro-23-[(2R)-2-hydroxy-3-methylbutyl]-23-methoxy-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),8,10,24-heptaen-31-one.

Molecular Properties

• Compound Name: (19R,22R,23R,24E,27S,28R)-10-chloro-23-[(2R)-2-hydroxy-3-methylbutyl]-23-methoxy-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),8,10,24-heptaen-31-one
• PubChem CID: 166942178
• Molecular Formula: C37H51ClN2O6S
• Molecular Weight: 687.34 g/mol
• Exact Mass: 686.32
• IUPAC Name: (19R,22R,23R,24E,27S,28R)-10-chloro-23-[(2R)-2-hydroxy-3-methylbutyl]-23-methoxy-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),8,10,24-heptaen-31-one
• SMILES: CO[C@]1(C[C@@H](O)C(C)C)/C=C\C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C37H51ClN2O6S/c1-24(2)34(41)21-37(45-5)17-8-9-25(3)26(4)47(43,44)39-36(42)28-13-16-35-33(20-28)40(22-29-12-15-32(29)37)18-7-6-10-27-19-31(38)14-11-30(27)23-46-35/h8,11,13-14,16-17,19-20,24-26,29,32,34,41H,6-7,9-10,12,15,18,21-23H2,1-5H3,(H,39,42)/b17-8-/t25-,26+,29-,32+,34+,37-/m0/s1
• InChIKey: ZGOVAUSGJLSPFS-VOXAMQKBSA-N
• XLogP: 6.92
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.34
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (19R,22R,23R,24E,27S,28R)-10-chloro-23-[(2R)-2-hydroxy-3-methylbutyl]-23-methoxy-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),8,10,24-heptaen-31-one?

The IUPAC name of (19R,22R,23R,24E,27S,28R)-10-chloro-23-[(2R)-2-hydroxy-3-methylbutyl]-23-methoxy-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),8,10,24-heptaen-31-one (CID 166942178) is (19R,22R,23R,24E,27S,28R)-10-chloro-23-[(2R)-2-hydroxy-3-methylbutyl]-23-methoxy-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),8,10,24-heptaen-31-one.

What is the SMILES notation for (19R,22R,23R,24E,27S,28R)-10-chloro-23-[(2R)-2-hydroxy-3-methylbutyl]-23-methoxy-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),8,10,24-heptaen-31-one?

The canonical SMILES for (19R,22R,23R,24E,27S,28R)-10-chloro-23-[(2R)-2-hydroxy-3-methylbutyl]-23-methoxy-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),8,10,24-heptaen-31-one is CO[C@]1(C[C@@H](O)C(C)C)/C=C\C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21.

What is the InChIKey of (19R,22R,23R,24E,27S,28R)-10-chloro-23-[(2R)-2-hydroxy-3-methylbutyl]-23-methoxy-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),8,10,24-heptaen-31-one?

The InChIKey is ZGOVAUSGJLSPFS-VOXAMQKBSA-N. The full InChI is InChI=1S/C37H51ClN2O6S/c1-24(2)34(41)21-37(45-5)17-8-9-25(3)26(4)47(43,44)39-36(42)28-13-16-35-33(20-28)40(22-29-12-15-32(29)37)18-7-6-10-27-19-31(38)14-11-30(27)23-46-35/h8,11,13-14,16-17,19-20,24-26,29,32,34,41H,6-7,9-10,12,15,18,21-23H2,1-5H3,(H,39,42)/b17-8-/t25-,26+,29-,32+,34+,37-/m0/s1.

What are the key properties of (19R,22R,23R,24E,27S,28R)-10-chloro-23-[(2R)-2-hydroxy-3-methylbutyl]-23-methoxy-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),8,10,24-heptaen-31-one?

(19R,22R,23R,24E,27S,28R)-10-chloro-23-[(2R)-2-hydroxy-3-methylbutyl]-23-methoxy-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),8,10,24-heptaen-31-one has a molecular weight of 687.34 g/mol, XLogP of 6.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23R,24E,27S,28R)-10-chloro-23-[(2R)-2-hydroxy-3-methylbutyl]-23-methoxy-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),8,10,24-heptaen-31-one is sourced from PubChem (CID 166942178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).