(19R,22R,23R,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-23-[(3-morpholin-4-ylazetidin-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),8,10,24-heptaen-31-one

C40H55ClN4O6S — CID 146649617

About (19R,22R,23R,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-23-[(3-morpholin-4-ylazetidin-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),8,10,24-heptaen-31-one

(19R,22R,23R,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-23-[(3-morpholin-4-ylazetidin-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),8,10,24-heptaen-31-one (PubChem CID 146649617) has the molecular formula C40H55ClN4O6S and a molecular weight of 755.42 g/mol. Its IUPAC name is (19R,22R,23R,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-23-[(3-morpholin-4-ylazetidin-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),8,10,24-heptaen-31-one.

Molecular Properties

• Compound Name: (19R,22R,23R,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-23-[(3-morpholin-4-ylazetidin-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),8,10,24-heptaen-31-one
• PubChem CID: 146649617
• Molecular Formula: C40H55ClN4O6S
• Molecular Weight: 755.42 g/mol
• Exact Mass: 754.35
• IUPAC Name: (19R,22R,23R,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-23-[(3-morpholin-4-ylazetidin-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),8,10,24-heptaen-31-one
• SMILES: CO[C@]1(CN2CC(N3CCOCC3)C2)/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/C40H55ClN4O6S/c1-28-7-6-15-40(49-3,27-43-24-35(25-43)44-17-19-50-20-18-44)36-13-10-32(36)23-45-16-5-4-8-30-21-34(41)12-9-33(30)26-51-38-14-11-31(22-37(38)45)39(46)42-52(47,48)29(28)2/h6,9,11-12,14-15,21-22,28-29,32,35-36H,4-5,7-8,10,13,16-20,23-27H2,1-3H3,(H,42,46)/b15-6-/t28-,29+,32-,36+,40-/m0/s1
• InChIKey: XDOGKCIUWNWJOY-SXSCKMTLSA-N
• XLogP: 5.53
• TPSA: 100.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.42
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-methoxy-27,28-dimethyl-23-[(3-morpholin-4-ylazetidin-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),8,10,24-heptaen-31-one?

The IUPAC name of (19R,22R,23R,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-23-[(3-morpholin-4-ylazetidin-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),8,10,24-heptaen-31-one (CID 146649617) is (19R,22R,23R,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-23-[(3-morpholin-4-ylazetidin-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),8,10,24-heptaen-31-one.

What is the SMILES notation for (19R,22R,23R,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-23-[(3-morpholin-4-ylazetidin-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),8,10,24-heptaen-31-one?

The canonical SMILES for (19R,22R,23R,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-23-[(3-morpholin-4-ylazetidin-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),8,10,24-heptaen-31-one is CO[C@]1(CN2CC(N3CCOCC3)C2)/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-methoxy-27,28-dimethyl-23-[(3-morpholin-4-ylazetidin-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),8,10,24-heptaen-31-one?

The InChIKey is XDOGKCIUWNWJOY-SXSCKMTLSA-N. The full InChI is InChI=1S/C40H55ClN4O6S/c1-28-7-6-15-40(49-3,27-43-24-35(25-43)44-17-19-50-20-18-44)36-13-10-32(36)23-45-16-5-4-8-30-21-34(41)12-9-33(30)26-51-38-14-11-31(22-37(38)45)39(46)42-52(47,48)29(28)2/h6,9,11-12,14-15,21-22,28-29,32,35-36H,4-5,7-8,10,13,16-20,23-27H2,1-3H3,(H,42,46)/b15-6-/t28-,29+,32-,36+,40-/m0/s1.

What are the key properties of (19R,22R,23R,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-23-[(3-morpholin-4-ylazetidin-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),8,10,24-heptaen-31-one?

(19R,22R,23R,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-23-[(3-morpholin-4-ylazetidin-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),8,10,24-heptaen-31-one has a molecular weight of 755.42 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23R,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-23-[(3-morpholin-4-ylazetidin-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),8,10,24-heptaen-31-one is sourced from PubChem (CID 146649617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).