tert-butyl (11R,20S)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylphenyl)sulfonyloxymethyl]-14-phenylmethoxy-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate

C50H45Cl2FN2O9S2 — CID 175734003

About tert-butyl (11R,20S)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylphenyl)sulfonyloxymethyl]-14-phenylmethoxy-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate

tert-butyl (11R,20S)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylphenyl)sulfonyloxymethyl]-14-phenylmethoxy-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate (PubChem CID 175734003) has the molecular formula C50H45Cl2FN2O9S2 and a molecular weight of 971.95 g/mol. Its IUPAC name is tert-butyl (11R,20S)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylphenyl)sulfonyloxymethyl]-14-phenylmethoxy-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (11R,20S)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylphenyl)sulfonyloxymethyl]-14-phenylmethoxy-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate
• PubChem CID: 175734003
• Molecular Formula: C50H45Cl2FN2O9S2
• Molecular Weight: 971.95 g/mol
• Exact Mass: 970.19
• IUPAC Name: tert-butyl (11R,20S)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylphenyl)sulfonyloxymethyl]-14-phenylmethoxy-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)OC[C@@H]2COc3ccc(OCc4ccccc4)c(c3)C[C@H](C(=O)OC(C)(C)C)Oc3ncnc4sc(-c5ccc(F)cc5)c(c34)-c3c(C)c(Cl)c(c(Cl)c3C)O2)cc1
• InChI: InChI=1S/C50H45Cl2FN2O9S2/c1-28-12-19-37(20-13-28)66(57,58)61-26-36-25-59-35-18-21-38(60-24-31-10-8-7-9-11-31)33(22-35)23-39(49(56)64-50(4,5)6)63-47-42-41(40-29(2)43(51)45(62-36)44(52)30(40)3)46(65-48(42)55-27-54-47)32-14-16-34(53)17-15-32/h7-22,27,36,39H,23-26H2,1-6H3/t36-,39+/m0/s1
• InChIKey: GVTLMOIJRVNXMR-YFXFWNCGSA-N
• XLogP: 11.85
• TPSA: 132.37 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.95
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (11R,20S)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylphenyl)sulfonyloxymethyl]-14-phenylmethoxy-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate?

The IUPAC name of tert-butyl (11R,20S)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylphenyl)sulfonyloxymethyl]-14-phenylmethoxy-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate (CID 175734003) is tert-butyl (11R,20S)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylphenyl)sulfonyloxymethyl]-14-phenylmethoxy-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate.

What is the SMILES notation for tert-butyl (11R,20S)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylphenyl)sulfonyloxymethyl]-14-phenylmethoxy-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate?

The canonical SMILES for tert-butyl (11R,20S)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylphenyl)sulfonyloxymethyl]-14-phenylmethoxy-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate is Cc1ccc(S(=O)(=O)OC[C@@H]2COc3ccc(OCc4ccccc4)c(c3)C[C@H](C(=O)OC(C)(C)C)Oc3ncnc4sc(-c5ccc(F)cc5)c(c34)-c3c(C)c(Cl)c(c(Cl)c3C)O2)cc1.

What is the InChIKey of tert-butyl (11R,20S)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylphenyl)sulfonyloxymethyl]-14-phenylmethoxy-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate?

The InChIKey is GVTLMOIJRVNXMR-YFXFWNCGSA-N. The full InChI is InChI=1S/C50H45Cl2FN2O9S2/c1-28-12-19-37(20-13-28)66(57,58)61-26-36-25-59-35-18-21-38(60-24-31-10-8-7-9-11-31)33(22-35)23-39(49(56)64-50(4,5)6)63-47-42-41(40-29(2)43(51)45(62-36)44(52)30(40)3)46(65-48(42)55-27-54-47)32-14-16-34(53)17-15-32/h7-22,27,36,39H,23-26H2,1-6H3/t36-,39+/m0/s1.

What are the key properties of tert-butyl (11R,20S)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylphenyl)sulfonyloxymethyl]-14-phenylmethoxy-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate?

tert-butyl (11R,20S)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylphenyl)sulfonyloxymethyl]-14-phenylmethoxy-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate has a molecular weight of 971.95 g/mol, XLogP of 11.85, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (11R,20S)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylphenyl)sulfonyloxymethyl]-14-phenylmethoxy-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate is sourced from PubChem (CID 175734003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).