(19R,22R,23R,24E,27S,28R)-10-chloro-23-methoxy-23-[[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]methyl]-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

C40H55ClN4O7S — CID 142444199

About (19R,22R,23R,24E,27S,28R)-10-chloro-23-methoxy-23-[[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]methyl]-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-methoxy-23-[[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]methyl]-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 142444199) has the molecular formula C40H55ClN4O7S and a molecular weight of 771.42 g/mol. Its IUPAC name is (19R,22R,23R,24E,27S,28R)-10-chloro-23-methoxy-23-[[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]methyl]-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-methoxy-23-[[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]methyl]-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: 142444199
• Molecular Formula: C40H55ClN4O7S
• Molecular Weight: 771.42 g/mol
• Exact Mass: 770.35
• IUPAC Name: (19R,22R,23R,24E,27S,28R)-10-chloro-23-methoxy-23-[[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]methyl]-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: COCCN1CCN(C[C@@]2(OC)/C=C\C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c3ccc4c(c3)N(CCCCc3cc(Cl)ccc3CO4)C[C@@H]3CC[C@H]32)CC1=O
• InChI: InChI=1S/C40H55ClN4O7S/c1-28-8-7-16-40(51-4,27-43-18-19-44(20-21-50-3)38(46)25-43)35-14-11-32(35)24-45-17-6-5-9-30-22-34(41)13-10-33(30)26-52-37-15-12-31(23-36(37)45)39(47)42-53(48,49)29(28)2/h7,10,12-13,15-16,22-23,28-29,32,35H,5-6,8-9,11,14,17-21,24-27H2,1-4H3,(H,42,47)/b16-7-/t28-,29+,32-,35+,40-/m0/s1
• InChIKey: LIWXJKCCFUDRMF-WNFUXVLLSA-N
• XLogP: 5.31
• TPSA: 117.72 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	771.42
LogP ≤ 5	5.31
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-23-[[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]methyl]-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-methoxy-23-[[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]methyl]-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 142444199) is (19R,22R,23R,24E,27S,28R)-10-chloro-23-methoxy-23-[[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]methyl]-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-methoxy-23-[[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]methyl]-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-methoxy-23-[[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]methyl]-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 COCCN1CCN(C[C@@]2(OC)/C=C\C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c3ccc4c(c3)N(CCCCc3cc(Cl)ccc3CO4)C[C@@H]3CC[C@H]32)CC1=O.

What is the InChIKey of (19R,22R,23R,24E,27S,28R)-10-chloro-23-methoxy-23-[[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]methyl]-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 LIWXJKCCFUDRMF-WNFUXVLLSA-N. The full InChI is InChI=1S/C40H55ClN4O7S/c1-28-8-7-16-40(51-4,27-43-18-19-44(20-21-50-3)38(46)25-43)35-14-11-32(35)24-45-17-6-5-9-30-22-34(41)13-10-33(30)26-52-37-15-12-31(23-36(37)45)39(47)42-53(48,49)29(28)2/h7,10,12-13,15-16,22-23,28-29,32,35H,5-6,8-9,11,14,17-21,24-27H2,1-4H3,(H,42,47)/b16-7-/t28-,29+,32-,35+,40-/m0/s1.

What are the key properties of (19R,22R,23R,24E,27S,28R)-10-chloro-23-methoxy-23-[[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]methyl]-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-methoxy-23-[[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]methyl]-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 771.42 g/mol, XLogP of 5.31, 6 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-23-[[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]methyl]-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 142444199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).