(19R,22R,23S,24E,27S,28R)-10-chloro-23-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-ylmethyl)-23-methoxy-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

C39H49ClN4O6S — CID 142444943

About (19R,22R,23S,24E,27S,28R)-10-chloro-23-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-ylmethyl)-23-methoxy-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,23S,24E,27S,28R)-10-chloro-23-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-ylmethyl)-23-methoxy-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 142444943) has the molecular formula C39H49ClN4O6S and a molecular weight of 737.36 g/mol. Its IUPAC name is (19R,22R,23S,24E,27S,28R)-10-chloro-23-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-ylmethyl)-23-methoxy-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,23S,24E,27S,28R)-10-chloro-23-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-ylmethyl)-23-methoxy-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: 142444943
• Molecular Formula: C39H49ClN4O6S
• Molecular Weight: 737.36 g/mol
• Exact Mass: 736.31
• IUPAC Name: (19R,22R,23S,24E,27S,28R)-10-chloro-23-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-ylmethyl)-23-methoxy-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: CO[C@@]1(CN2CCc3nocc3C2)/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/C39H49ClN4O6S/c1-26-7-6-16-39(48-3,25-43-18-15-35-32(21-43)24-50-41-35)34-13-10-30(34)22-44-17-5-4-8-28-19-33(40)12-9-31(28)23-49-37-14-11-29(20-36(37)44)38(45)42-51(46,47)27(26)2/h6,9,11-12,14,16,19-20,24,26-27,30,34H,4-5,7-8,10,13,15,17-18,21-23,25H2,1-3H3,(H,42,45)/b16-6-/t26-,27+,30-,34+,39+/m0/s1
• InChIKey: XXNXQKXYSGEPGK-JGMCDXGPSA-N
• XLogP: 6.56
• TPSA: 114.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.36
LogP ≤ 5	6.56
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,28R)-10-chloro-23-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-ylmethyl)-23-methoxy-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,23S,24E,27S,28R)-10-chloro-23-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-ylmethyl)-23-methoxy-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 142444943) is (19R,22R,23S,24E,27S,28R)-10-chloro-23-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-ylmethyl)-23-methoxy-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,23S,24E,27S,28R)-10-chloro-23-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-ylmethyl)-23-methoxy-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,23S,24E,27S,28R)-10-chloro-23-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-ylmethyl)-23-methoxy-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 CO[C@@]1(CN2CCc3nocc3C2)/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-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-ylmethyl)-23-methoxy-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 XXNXQKXYSGEPGK-JGMCDXGPSA-N. The full InChI is InChI=1S/C39H49ClN4O6S/c1-26-7-6-16-39(48-3,25-43-18-15-35-32(21-43)24-50-41-35)34-13-10-30(34)22-44-17-5-4-8-28-19-33(40)12-9-31(28)23-49-37-14-11-29(20-36(37)44)38(45)42-51(46,47)27(26)2/h6,9,11-12,14,16,19-20,24,26-27,30,34H,4-5,7-8,10,13,15,17-18,21-23,25H2,1-3H3,(H,42,45)/b16-6-/t26-,27+,30-,34+,39+/m0/s1.

What are the key properties of (19R,22R,23S,24E,27S,28R)-10-chloro-23-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-ylmethyl)-23-methoxy-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,23S,24E,27S,28R)-10-chloro-23-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-ylmethyl)-23-methoxy-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 737.36 g/mol, XLogP of 6.56, 3 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,28R)-10-chloro-23-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-ylmethyl)-23-methoxy-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 142444943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).