N-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-5-(methoxymethyl)-4-methylfuran-2-carboxamide

C39H48ClN3O7S — CID 148924905

About N-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-5-(methoxymethyl)-4-methylfuran-2-carboxamide

N-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-5-(methoxymethyl)-4-methylfuran-2-carboxamide (PubChem CID 148924905) has the molecular formula C39H48ClN3O7S and a molecular weight of 738.35 g/mol. Its IUPAC name is N-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-5-(methoxymethyl)-4-methylfuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-5-(methoxymethyl)-4-methylfuran-2-carboxamide
• PubChem CID: 148924905
• Molecular Formula: C39H48ClN3O7S
• Molecular Weight: 738.35 g/mol
• Exact Mass: 737.29
• IUPAC Name: N-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-5-(methoxymethyl)-4-methylfuran-2-carboxamide
• SMILES: COCc1oc(C(=O)NS2(=O)=NC(=O)c3ccc4c(c3)N(Cc3ccc(Cl)cc3CCCCO4)C[C@@H]3CC[C@H]3[C@@H](OC)/C=C/C[C@H](C)C2)cc1C
• InChI: InChI=1S/C39H48ClN3O7S/c1-25-8-7-10-34(48-4)32-15-12-30(32)22-43-21-29-11-14-31(40)19-27(29)9-5-6-17-49-35-16-13-28(20-33(35)43)38(44)41-51(46,24-25)42-39(45)36-18-26(2)37(50-36)23-47-3/h7,10-11,13-14,16,18-20,25,30,32,34H,5-6,8-9,12,15,17,21-24H2,1-4H3,(H,41,42,44,45,46)/b10-7+/t25-,30-,32+,34-,51?/m0/s1
• InChIKey: PKULOGNFEUDBTC-KQOAABQMSA-N
• XLogP: 7.70
• TPSA: 119.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.35
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-5-(methoxymethyl)-4-methylfuran-2-carboxamide?

The IUPAC name of N-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-5-(methoxymethyl)-4-methylfuran-2-carboxamide (CID 148924905) is N-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-5-(methoxymethyl)-4-methylfuran-2-carboxamide.

What is the SMILES notation for N-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-5-(methoxymethyl)-4-methylfuran-2-carboxamide?

The canonical SMILES for N-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-5-(methoxymethyl)-4-methylfuran-2-carboxamide is COCc1oc(C(=O)NS2(=O)=NC(=O)c3ccc4c(c3)N(Cc3ccc(Cl)cc3CCCCO4)C[C@@H]3CC[C@H]3[C@@H](OC)/C=C/C[C@H](C)C2)cc1C.

What is the InChIKey of N-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-5-(methoxymethyl)-4-methylfuran-2-carboxamide?

The InChIKey is PKULOGNFEUDBTC-KQOAABQMSA-N. The full InChI is InChI=1S/C39H48ClN3O7S/c1-25-8-7-10-34(48-4)32-15-12-30(32)22-43-21-29-11-14-31(40)19-27(29)9-5-6-17-49-35-16-13-28(20-33(35)43)38(44)41-51(46,24-25)42-39(45)36-18-26(2)37(50-36)23-47-3/h7,10-11,13-14,16,18-20,25,30,32,34H,5-6,8-9,12,15,17,21-24H2,1-4H3,(H,41,42,44,45,46)/b10-7+/t25-,30-,32+,34-,51?/m0/s1.

What are the key properties of N-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-5-(methoxymethyl)-4-methylfuran-2-carboxamide?

N-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-5-(methoxymethyl)-4-methylfuran-2-carboxamide has a molecular weight of 738.35 g/mol, XLogP of 7.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-5-(methoxymethyl)-4-methylfuran-2-carboxamide is sourced from PubChem (CID 148924905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).