(19R,22R,23S,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-29,29-dioxo-23-prop-1-ynyl-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

C35H43ClN2O5S — CID 142444055

About (19R,22R,23S,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-29,29-dioxo-23-prop-1-ynyl-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,23S,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-29,29-dioxo-23-prop-1-ynyl-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 142444055) has the molecular formula C35H43ClN2O5S and a molecular weight of 639.26 g/mol. Its IUPAC name is (19R,22R,23S,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-29,29-dioxo-23-prop-1-ynyl-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,23S,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-29,29-dioxo-23-prop-1-ynyl-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: 142444055
• Molecular Formula: C35H43ClN2O5S
• Molecular Weight: 639.26 g/mol
• Exact Mass: 638.26
• IUPAC Name: (19R,22R,23S,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-29,29-dioxo-23-prop-1-ynyl-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: CC#C[C@]1(OC)/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/C35H43ClN2O5S/c1-5-17-35(42-4)18-8-9-24(2)25(3)44(40,41)37-34(39)27-13-16-33-32(21-27)38(22-28-12-15-31(28)35)19-7-6-10-26-20-30(36)14-11-29(26)23-43-33/h8,11,13-14,16,18,20-21,24-25,28,31H,6-7,9-10,12,15,19,22-23H2,1-4H3,(H,37,39)/b18-8-/t24-,25+,28-,31+,35-/m0/s1
• InChIKey: KSGNVWRXGNADNJ-BHCCDOIQSA-N
• XLogP: 6.54
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.26
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (19R,22R,23S,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-29,29-dioxo-23-prop-1-ynyl-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,23S,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-29,29-dioxo-23-prop-1-ynyl-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 142444055) is (19R,22R,23S,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-29,29-dioxo-23-prop-1-ynyl-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,23S,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-29,29-dioxo-23-prop-1-ynyl-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,23S,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-29,29-dioxo-23-prop-1-ynyl-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 CC#C[C@]1(OC)/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,23S,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-29,29-dioxo-23-prop-1-ynyl-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 KSGNVWRXGNADNJ-BHCCDOIQSA-N. The full InChI is InChI=1S/C35H43ClN2O5S/c1-5-17-35(42-4)18-8-9-24(2)25(3)44(40,41)37-34(39)27-13-16-33-32(21-27)38(22-28-12-15-31(28)35)19-7-6-10-26-20-30(36)14-11-29(26)23-43-33/h8,11,13-14,16,18,20-21,24-25,28,31H,6-7,9-10,12,15,19,22-23H2,1-4H3,(H,37,39)/b18-8-/t24-,25+,28-,31+,35-/m0/s1.

What are the key properties of (19R,22R,23S,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-29,29-dioxo-23-prop-1-ynyl-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,23S,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-29,29-dioxo-23-prop-1-ynyl-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 639.26 g/mol, XLogP of 6.54, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23S,24E,27S,28R)-10-chloro-23-methoxy-27,28-dimethyl-29,29-dioxo-23-prop-1-ynyl-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 142444055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).