(19R,22R,23R,25Z,28R)-10-chloro-23-hydroxy-29,29-dioxo-28-propan-2-yl-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,25-heptaen-31-one

C32H41ClN2O5S — CID 166675267

About (19R,22R,23R,25Z,28R)-10-chloro-23-hydroxy-29,29-dioxo-28-propan-2-yl-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,25-heptaen-31-one

(19R,22R,23R,25Z,28R)-10-chloro-23-hydroxy-29,29-dioxo-28-propan-2-yl-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,25-heptaen-31-one (PubChem CID 166675267) has the molecular formula C32H41ClN2O5S and a molecular weight of 601.21 g/mol. Its IUPAC name is (19R,22R,23R,25Z,28R)-10-chloro-23-hydroxy-29,29-dioxo-28-propan-2-yl-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,25-heptaen-31-one.

Molecular Properties

• Compound Name: (19R,22R,23R,25Z,28R)-10-chloro-23-hydroxy-29,29-dioxo-28-propan-2-yl-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,25-heptaen-31-one
• PubChem CID: 166675267
• Molecular Formula: C32H41ClN2O5S
• Molecular Weight: 601.21 g/mol
• Exact Mass: 600.24
• IUPAC Name: (19R,22R,23R,25Z,28R)-10-chloro-23-hydroxy-29,29-dioxo-28-propan-2-yl-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,25-heptaen-31-one
• SMILES: CC(C)[C@H]1C/C=C\C[C@@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C32H41ClN2O5S/c1-21(2)31-9-4-3-8-29(36)27-14-11-24(27)19-35-16-6-5-7-22-17-26(33)13-10-25(22)20-40-30-15-12-23(18-28(30)35)32(37)34-41(31,38)39/h3-4,10,12-13,15,17-18,21,24,27,29,31,36H,5-9,11,14,16,19-20H2,1-2H3,(H,34,37)/b4-3-/t24-,27+,29+,31+/m0/s1
• InChIKey: LAJKPFQGJYIBGW-LMHHYXTMSA-N
• XLogP: 5.88
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.21
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (19R,22R,23R,25Z,28R)-10-chloro-23-hydroxy-29,29-dioxo-28-propan-2-yl-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,25-heptaen-31-one?

The IUPAC name of (19R,22R,23R,25Z,28R)-10-chloro-23-hydroxy-29,29-dioxo-28-propan-2-yl-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,25-heptaen-31-one (CID 166675267) is (19R,22R,23R,25Z,28R)-10-chloro-23-hydroxy-29,29-dioxo-28-propan-2-yl-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,25-heptaen-31-one.

What is the SMILES notation for (19R,22R,23R,25Z,28R)-10-chloro-23-hydroxy-29,29-dioxo-28-propan-2-yl-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,25-heptaen-31-one?

The canonical SMILES for (19R,22R,23R,25Z,28R)-10-chloro-23-hydroxy-29,29-dioxo-28-propan-2-yl-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,25-heptaen-31-one is CC(C)[C@H]1C/C=C\C[C@@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (19R,22R,23R,25Z,28R)-10-chloro-23-hydroxy-29,29-dioxo-28-propan-2-yl-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,25-heptaen-31-one?

The InChIKey is LAJKPFQGJYIBGW-LMHHYXTMSA-N. The full InChI is InChI=1S/C32H41ClN2O5S/c1-21(2)31-9-4-3-8-29(36)27-14-11-24(27)19-35-16-6-5-7-22-17-26(33)13-10-25(22)20-40-30-15-12-23(18-28(30)35)32(37)34-41(31,38)39/h3-4,10,12-13,15,17-18,21,24,27,29,31,36H,5-9,11,14,16,19-20H2,1-2H3,(H,34,37)/b4-3-/t24-,27+,29+,31+/m0/s1.

What are the key properties of (19R,22R,23R,25Z,28R)-10-chloro-23-hydroxy-29,29-dioxo-28-propan-2-yl-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,25-heptaen-31-one?

(19R,22R,23R,25Z,28R)-10-chloro-23-hydroxy-29,29-dioxo-28-propan-2-yl-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,25-heptaen-31-one has a molecular weight of 601.21 g/mol, XLogP of 5.88, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23R,25Z,28R)-10-chloro-23-hydroxy-29,29-dioxo-28-propan-2-yl-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,25-heptaen-31-one is sourced from PubChem (CID 166675267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).