(19R,22R,23S,24E,27S,28S)-10-chloro-23-methoxy-28-(methoxymethyl)-27-methyl-29,29-dioxo-23-[(4-propan-2-ylpiperazin-1-yl)methyl]-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

C41H59ClN4O6S — CID 146528833

About (19R,22R,23S,24E,27S,28S)-10-chloro-23-methoxy-28-(methoxymethyl)-27-methyl-29,29-dioxo-23-[(4-propan-2-ylpiperazin-1-yl)methyl]-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,28S)-10-chloro-23-methoxy-28-(methoxymethyl)-27-methyl-29,29-dioxo-23-[(4-propan-2-ylpiperazin-1-yl)methyl]-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 146528833) has the molecular formula C41H59ClN4O6S and a molecular weight of 771.47 g/mol. Its IUPAC name is (19R,22R,23S,24E,27S,28S)-10-chloro-23-methoxy-28-(methoxymethyl)-27-methyl-29,29-dioxo-23-[(4-propan-2-ylpiperazin-1-yl)methyl]-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,28S)-10-chloro-23-methoxy-28-(methoxymethyl)-27-methyl-29,29-dioxo-23-[(4-propan-2-ylpiperazin-1-yl)methyl]-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: 146528833
• Molecular Formula: C41H59ClN4O6S
• Molecular Weight: 771.47 g/mol
• Exact Mass: 770.38
• IUPAC Name: (19R,22R,23S,24E,27S,28S)-10-chloro-23-methoxy-28-(methoxymethyl)-27-methyl-29,29-dioxo-23-[(4-propan-2-ylpiperazin-1-yl)methyl]-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: COC[C@@H]1[C@@H](C)C/C=C\[C@](CN2CCN(C(C)C)CC2)(OC)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C41H59ClN4O6S/c1-29(2)45-21-19-44(20-22-45)28-41(51-5)17-8-9-30(3)39(27-50-4)53(48,49)43-40(47)32-13-16-38-37(24-32)46(25-33-12-15-36(33)41)18-7-6-10-31-23-35(42)14-11-34(31)26-52-38/h8,11,13-14,16-17,23-24,29-30,33,36,39H,6-7,9-10,12,15,18-22,25-28H2,1-5H3,(H,43,47)/b17-8-/t30-,33-,36+,39+,41+/m0/s1
• InChIKey: CWLSATMMXMJDRE-IIAAETOWSA-N
• XLogP: 6.17
• TPSA: 100.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.47
LogP ≤ 5	6.17
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,23S,24E,27S,28S)-10-chloro-23-methoxy-28-(methoxymethyl)-27-methyl-29,29-dioxo-23-[(4-propan-2-ylpiperazin-1-yl)methyl]-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,28S)-10-chloro-23-methoxy-28-(methoxymethyl)-27-methyl-29,29-dioxo-23-[(4-propan-2-ylpiperazin-1-yl)methyl]-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 146528833) is (19R,22R,23S,24E,27S,28S)-10-chloro-23-methoxy-28-(methoxymethyl)-27-methyl-29,29-dioxo-23-[(4-propan-2-ylpiperazin-1-yl)methyl]-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,28S)-10-chloro-23-methoxy-28-(methoxymethyl)-27-methyl-29,29-dioxo-23-[(4-propan-2-ylpiperazin-1-yl)methyl]-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,28S)-10-chloro-23-methoxy-28-(methoxymethyl)-27-methyl-29,29-dioxo-23-[(4-propan-2-ylpiperazin-1-yl)methyl]-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 COC[C@@H]1[C@@H](C)C/C=C\[C@](CN2CCN(C(C)C)CC2)(OC)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (19R,22R,23S,24E,27S,28S)-10-chloro-23-methoxy-28-(methoxymethyl)-27-methyl-29,29-dioxo-23-[(4-propan-2-ylpiperazin-1-yl)methyl]-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 CWLSATMMXMJDRE-IIAAETOWSA-N. The full InChI is InChI=1S/C41H59ClN4O6S/c1-29(2)45-21-19-44(20-22-45)28-41(51-5)17-8-9-30(3)39(27-50-4)53(48,49)43-40(47)32-13-16-38-37(24-32)46(25-33-12-15-36(33)41)18-7-6-10-31-23-35(42)14-11-34(31)26-52-38/h8,11,13-14,16-17,23-24,29-30,33,36,39H,6-7,9-10,12,15,18-22,25-28H2,1-5H3,(H,43,47)/b17-8-/t30-,33-,36+,39+,41+/m0/s1.

What are the key properties of (19R,22R,23S,24E,27S,28S)-10-chloro-23-methoxy-28-(methoxymethyl)-27-methyl-29,29-dioxo-23-[(4-propan-2-ylpiperazin-1-yl)methyl]-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,28S)-10-chloro-23-methoxy-28-(methoxymethyl)-27-methyl-29,29-dioxo-23-[(4-propan-2-ylpiperazin-1-yl)methyl]-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 771.47 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23S,24E,27S,28S)-10-chloro-23-methoxy-28-(methoxymethyl)-27-methyl-29,29-dioxo-23-[(4-propan-2-ylpiperazin-1-yl)methyl]-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 146528833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).