(11R,20S)-3-bromo-23,26-dichloro-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-carboxylic acid

C40H33BrCl2N2O9S2 — CID 138609435

About (11R,20S)-3-bromo-23,26-dichloro-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-carboxylic acid

(11R,20S)-3-bromo-23,26-dichloro-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-carboxylic acid (PubChem CID 138609435) has the molecular formula C40H33BrCl2N2O9S2 and a molecular weight of 900.65 g/mol. Its IUPAC name is (11R,20S)-3-bromo-23,26-dichloro-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-carboxylic acid.

Molecular Properties

• Compound Name: (11R,20S)-3-bromo-23,26-dichloro-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-carboxylic acid
• PubChem CID: 138609435
• Molecular Formula: C40H33BrCl2N2O9S2
• Molecular Weight: 900.65 g/mol
• Exact Mass: 898.02
• IUPAC Name: (11R,20S)-3-bromo-23,26-dichloro-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-carboxylic acid
• SMILES: Cc1ccc(S(=O)(=O)OC[C@@H]2COc3ccc(OCc4ccccc4)c(c3)C[C@H](C(=O)O)Oc3ncnc4sc(Br)c(c34)-c3c(C)c(Cl)c(c(Cl)c3C)O2)cc1
• InChI: InChI=1S/C40H33BrCl2N2O9S2/c1-21-9-12-28(13-10-21)56(48,49)52-19-27-18-50-26-11-14-29(51-17-24-7-5-4-6-8-24)25(15-26)16-30(40(46)47)54-38-33-32(37(41)55-39(33)45-20-44-38)31-22(2)34(42)36(53-27)35(43)23(31)3/h4-15,20,27,30H,16-19H2,1-3H3,(H,46,47)/t27-,30+/m0/s1
• InChIKey: NEOXWKUWIKIYGL-BHBYDHKZSA-N
• XLogP: 9.55
• TPSA: 143.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.65
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11R,20S)-3-bromo-23,26-dichloro-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-carboxylic acid?

The IUPAC name of (11R,20S)-3-bromo-23,26-dichloro-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-carboxylic acid (CID 138609435) is (11R,20S)-3-bromo-23,26-dichloro-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-carboxylic acid.

What is the SMILES notation for (11R,20S)-3-bromo-23,26-dichloro-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-carboxylic acid?

The canonical SMILES for (11R,20S)-3-bromo-23,26-dichloro-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-carboxylic acid is Cc1ccc(S(=O)(=O)OC[C@@H]2COc3ccc(OCc4ccccc4)c(c3)C[C@H](C(=O)O)Oc3ncnc4sc(Br)c(c34)-c3c(C)c(Cl)c(c(Cl)c3C)O2)cc1.

What is the InChIKey of (11R,20S)-3-bromo-23,26-dichloro-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-carboxylic acid?

The InChIKey is NEOXWKUWIKIYGL-BHBYDHKZSA-N. The full InChI is InChI=1S/C40H33BrCl2N2O9S2/c1-21-9-12-28(13-10-21)56(48,49)52-19-27-18-50-26-11-14-29(51-17-24-7-5-4-6-8-24)25(15-26)16-30(40(46)47)54-38-33-32(37(41)55-39(33)45-20-44-38)31-22(2)34(42)36(53-27)35(43)23(31)3/h4-15,20,27,30H,16-19H2,1-3H3,(H,46,47)/t27-,30+/m0/s1.

What are the key properties of (11R,20S)-3-bromo-23,26-dichloro-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-carboxylic acid?

(11R,20S)-3-bromo-23,26-dichloro-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-carboxylic acid has a molecular weight of 900.65 g/mol, XLogP of 9.55, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,20S)-3-bromo-23,26-dichloro-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-carboxylic acid is sourced from PubChem (CID 138609435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).