(19R,22R,23S,24E,27S,28R)-10-chloro-23-[(1-hydroxycyclobutyl)methyl]-23-methoxy-27,28-dimethyl-31,31-dioxo-5-oxa-31λ6-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-29-one

C37H49ClN2O6S — CID 146595682

About (19R,22R,23S,24E,27S,28R)-10-chloro-23-[(1-hydroxycyclobutyl)methyl]-23-methoxy-27,28-dimethyl-31,31-dioxo-5-oxa-31λ6-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-29-one

(19R,22R,23S,24E,27S,28R)-10-chloro-23-[(1-hydroxycyclobutyl)methyl]-23-methoxy-27,28-dimethyl-31,31-dioxo-5-oxa-31λ6-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-29-one (PubChem CID 146595682) has the molecular formula C37H49ClN2O6S and a molecular weight of 685.33 g/mol. Its IUPAC name is (19R,22R,23S,24E,27S,28R)-10-chloro-23-[(1-hydroxycyclobutyl)methyl]-23-methoxy-27,28-dimethyl-31,31-dioxo-5-oxa-31λ6-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-29-one.

Molecular Properties

• Compound Name: (19R,22R,23S,24E,27S,28R)-10-chloro-23-[(1-hydroxycyclobutyl)methyl]-23-methoxy-27,28-dimethyl-31,31-dioxo-5-oxa-31λ6-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-29-one
• PubChem CID: 146595682
• Molecular Formula: C37H49ClN2O6S
• Molecular Weight: 685.33 g/mol
• Exact Mass: 684.30
• IUPAC Name: (19R,22R,23S,24E,27S,28R)-10-chloro-23-[(1-hydroxycyclobutyl)methyl]-23-methoxy-27,28-dimethyl-31,31-dioxo-5-oxa-31λ6-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-29-one
• SMILES: CO[C@@]1(CC2(O)CCC2)/C=C\C[C@H](C)[C@@H](C)C(=O)NS(=O)(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C37H49ClN2O6S/c1-25-8-6-18-37(45-3,24-36(42)16-7-17-36)32-14-11-28(32)22-40-19-5-4-9-27-20-30(38)12-10-29(27)23-46-34-15-13-31(21-33(34)40)47(43,44)39-35(41)26(25)2/h6,10,12-13,15,18,20-21,25-26,28,32,42H,4-5,7-9,11,14,16-17,19,22-24H2,1-3H3,(H,39,41)/b18-6-/t25-,26+,28-,32+,37+/m0/s1
• InChIKey: GNRBPBBUAIBAHV-TUDCZXMCSA-N
• XLogP: 6.82
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.33
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(1-hydroxycyclobutyl)methyl]-23-methoxy-27,28-dimethyl-31,31-dioxo-5-oxa-31λ6-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-29-one?

The IUPAC name of (19R,22R,23S,24E,27S,28R)-10-chloro-23-[(1-hydroxycyclobutyl)methyl]-23-methoxy-27,28-dimethyl-31,31-dioxo-5-oxa-31λ6-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-29-one (CID 146595682) is (19R,22R,23S,24E,27S,28R)-10-chloro-23-[(1-hydroxycyclobutyl)methyl]-23-methoxy-27,28-dimethyl-31,31-dioxo-5-oxa-31λ6-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-29-one.

What is the SMILES notation for (19R,22R,23S,24E,27S,28R)-10-chloro-23-[(1-hydroxycyclobutyl)methyl]-23-methoxy-27,28-dimethyl-31,31-dioxo-5-oxa-31λ6-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-29-one?

The canonical SMILES for (19R,22R,23S,24E,27S,28R)-10-chloro-23-[(1-hydroxycyclobutyl)methyl]-23-methoxy-27,28-dimethyl-31,31-dioxo-5-oxa-31λ6-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-29-one is CO[C@@]1(CC2(O)CCC2)/C=C\C[C@H](C)[C@@H](C)C(=O)NS(=O)(=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-[(1-hydroxycyclobutyl)methyl]-23-methoxy-27,28-dimethyl-31,31-dioxo-5-oxa-31λ6-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-29-one?

The InChIKey is GNRBPBBUAIBAHV-TUDCZXMCSA-N. The full InChI is InChI=1S/C37H49ClN2O6S/c1-25-8-6-18-37(45-3,24-36(42)16-7-17-36)32-14-11-28(32)22-40-19-5-4-9-27-20-30(38)12-10-29(27)23-46-34-15-13-31(21-33(34)40)47(43,44)39-35(41)26(25)2/h6,10,12-13,15,18,20-21,25-26,28,32,42H,4-5,7-9,11,14,16-17,19,22-24H2,1-3H3,(H,39,41)/b18-6-/t25-,26+,28-,32+,37+/m0/s1.

What are the key properties of (19R,22R,23S,24E,27S,28R)-10-chloro-23-[(1-hydroxycyclobutyl)methyl]-23-methoxy-27,28-dimethyl-31,31-dioxo-5-oxa-31λ6-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-29-one?

(19R,22R,23S,24E,27S,28R)-10-chloro-23-[(1-hydroxycyclobutyl)methyl]-23-methoxy-27,28-dimethyl-31,31-dioxo-5-oxa-31λ6-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-29-one has a molecular weight of 685.33 g/mol, XLogP of 6.82, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23S,24E,27S,28R)-10-chloro-23-[(1-hydroxycyclobutyl)methyl]-23-methoxy-27,28-dimethyl-31,31-dioxo-5-oxa-31λ6-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-29-one is sourced from PubChem (CID 146595682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).