(6R)-2'-[2-[3-[(6R)-16-carboxy-10-chloro-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,3'-oxetane]-9-yl]oxypropoxy]ethyl]-10-chloro-9-(3-methoxypropoxy)-2'-methyl-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,5'-1,3-dioxane]-16-carboxylic acid

C47H50Cl2N4O13 — CID 135297082

About (6R)-2'-[2-[3-[(6R)-16-carboxy-10-chloro-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,3'-oxetane]-9-yl]oxypropoxy]ethyl]-10-chloro-9-(3-methoxypropoxy)-2'-methyl-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,5'-1,3-dioxane]-16-carboxylic acid

(6R)-2'-[2-[3-[(6R)-16-carboxy-10-chloro-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,3'-oxetane]-9-yl]oxypropoxy]ethyl]-10-chloro-9-(3-methoxypropoxy)-2'-methyl-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,5'-1,3-dioxane]-16-carboxylic acid (PubChem CID 135297082) has the molecular formula C47H50Cl2N4O13 and a molecular weight of 949.84 g/mol. Its IUPAC name is (6R)-2'-[2-[3-[(6R)-16-carboxy-10-chloro-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,3'-oxetane]-9-yl]oxypropoxy]ethyl]-10-chloro-9-(3-methoxypropoxy)-2'-methyl-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,5'-1,3-dioxane]-16-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-2'-[2-[3-[(6R)-16-carboxy-10-chloro-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,3'-oxetane]-9-yl]oxypropoxy]ethyl]-10-chloro-9-(3-methoxypropoxy)-2'-methyl-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,5'-1,3-dioxane]-16-carboxylic acid
• PubChem CID: 135297082
• Molecular Formula: C47H50Cl2N4O13
• Molecular Weight: 949.84 g/mol
• Exact Mass: 948.28
• IUPAC Name: (6R)-2'-[2-[3-[(6R)-16-carboxy-10-chloro-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,3'-oxetane]-9-yl]oxypropoxy]ethyl]-10-chloro-9-(3-methoxypropoxy)-2'-methyl-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,5'-1,3-dioxane]-16-carboxylic acid
• SMILES: COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1N1[C@@H]2CCC12COC(C)(CCOCCCOc1cc3c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1N1[C@@H]3CCC13COC3)OC2
• InChI: InChI=1S/C47H50Cl2N4O13/c1-45(9-14-61-11-4-13-64-42-17-29-27(15-34(42)49)37-19-39(54)31(43(56)57)21-50(37)52-35(29)5-7-46(52)23-62-24-46)65-25-47(26-66-45)8-6-36-30-18-41(63-12-3-10-60-2)33(48)16-28(30)38-20-40(55)32(44(58)59)22-51(38)53(36)47/h15-22,35-36H,3-14,23-26H2,1-2H3,(H,56,57)(H,58,59)/t35-,36-,45?,47?/m1/s1
• InChIKey: QIBYOMYEWIVAKE-XQAGLEJMSA-N
• XLogP: 6.18
• TPSA: 189.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.84
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-2'-[2-[3-[(6R)-16-carboxy-10-chloro-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,3'-oxetane]-9-yl]oxypropoxy]ethyl]-10-chloro-9-(3-methoxypropoxy)-2'-methyl-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,5'-1,3-dioxane]-16-carboxylic acid?

The IUPAC name of (6R)-2'-[2-[3-[(6R)-16-carboxy-10-chloro-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,3'-oxetane]-9-yl]oxypropoxy]ethyl]-10-chloro-9-(3-methoxypropoxy)-2'-methyl-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,5'-1,3-dioxane]-16-carboxylic acid (CID 135297082) is (6R)-2'-[2-[3-[(6R)-16-carboxy-10-chloro-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,3'-oxetane]-9-yl]oxypropoxy]ethyl]-10-chloro-9-(3-methoxypropoxy)-2'-methyl-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,5'-1,3-dioxane]-16-carboxylic acid.

What is the SMILES notation for (6R)-2'-[2-[3-[(6R)-16-carboxy-10-chloro-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,3'-oxetane]-9-yl]oxypropoxy]ethyl]-10-chloro-9-(3-methoxypropoxy)-2'-methyl-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,5'-1,3-dioxane]-16-carboxylic acid?

The canonical SMILES for (6R)-2'-[2-[3-[(6R)-16-carboxy-10-chloro-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,3'-oxetane]-9-yl]oxypropoxy]ethyl]-10-chloro-9-(3-methoxypropoxy)-2'-methyl-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,5'-1,3-dioxane]-16-carboxylic acid is COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1N1[C@@H]2CCC12COC(C)(CCOCCCOc1cc3c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1N1[C@@H]3CCC13COC3)OC2.

What is the InChIKey of (6R)-2'-[2-[3-[(6R)-16-carboxy-10-chloro-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,3'-oxetane]-9-yl]oxypropoxy]ethyl]-10-chloro-9-(3-methoxypropoxy)-2'-methyl-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,5'-1,3-dioxane]-16-carboxylic acid?

The InChIKey is QIBYOMYEWIVAKE-XQAGLEJMSA-N. The full InChI is InChI=1S/C47H50Cl2N4O13/c1-45(9-14-61-11-4-13-64-42-17-29-27(15-34(42)49)37-19-39(54)31(43(56)57)21-50(37)52-35(29)5-7-46(52)23-62-24-46)65-25-47(26-66-45)8-6-36-30-18-41(63-12-3-10-60-2)33(48)16-28(30)38-20-40(55)32(44(58)59)22-51(38)53(36)47/h15-22,35-36H,3-14,23-26H2,1-2H3,(H,56,57)(H,58,59)/t35-,36-,45?,47?/m1/s1.

What are the key properties of (6R)-2'-[2-[3-[(6R)-16-carboxy-10-chloro-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,3'-oxetane]-9-yl]oxypropoxy]ethyl]-10-chloro-9-(3-methoxypropoxy)-2'-methyl-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,5'-1,3-dioxane]-16-carboxylic acid?

(6R)-2'-[2-[3-[(6R)-16-carboxy-10-chloro-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,3'-oxetane]-9-yl]oxypropoxy]ethyl]-10-chloro-9-(3-methoxypropoxy)-2'-methyl-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,5'-1,3-dioxane]-16-carboxylic acid has a molecular weight of 949.84 g/mol, XLogP of 6.18, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-2'-[2-[3-[(6R)-16-carboxy-10-chloro-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,3'-oxetane]-9-yl]oxypropoxy]ethyl]-10-chloro-9-(3-methoxypropoxy)-2'-methyl-15-oxospiro[1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,5'-1,3-dioxane]-16-carboxylic acid is sourced from PubChem (CID 135297082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).