(11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-20-(hydroxymethyl)-24,25-dimethyl-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

C39H31Cl2FN2O7S — CID 138609472

About (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-20-(hydroxymethyl)-24,25-dimethyl-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,20R)-23,26-dichloro-3-(4-fluorophenyl)-20-(hydroxymethyl)-24,25-dimethyl-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 138609472) has the molecular formula C39H31Cl2FN2O7S and a molecular weight of 761.66 g/mol. Its IUPAC name is (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-20-(hydroxymethyl)-24,25-dimethyl-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,20R)-23,26-dichloro-3-(4-fluorophenyl)-20-(hydroxymethyl)-24,25-dimethyl-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: 138609472
• Molecular Formula: C39H31Cl2FN2O7S
• Molecular Weight: 761.66 g/mol
• Exact Mass: 760.12
• IUPAC Name: (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-20-(hydroxymethyl)-24,25-dimethyl-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: Cc1c(Cl)c2c(Cl)c(C)c1-c1c(-c3ccc(F)cc3)sc3ncnc(c13)O[C@@H](C(=O)O)Cc1cc(ccc1OCc1ccccc1)OC[C@@H](CO)O2
• InChI: InChI=1S/C39H31Cl2FN2O7S/c1-20-30-21(2)34(41)35(33(20)40)50-27(16-45)18-48-26-12-13-28(49-17-22-6-4-3-5-7-22)24(14-26)15-29(39(46)47)51-37-32-31(30)36(52-38(32)44-19-43-37)23-8-10-25(42)11-9-23/h3-14,19,27,29,45H,15-18H2,1-2H3,(H,46,47)/t27-,29-/m1/s1
• InChIKey: AXRUFHAUACBIKC-XRKRLSELSA-N
• XLogP: 8.87
• TPSA: 120.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.66
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-20-(hydroxymethyl)-24,25-dimethyl-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,20R)-23,26-dichloro-3-(4-fluorophenyl)-20-(hydroxymethyl)-24,25-dimethyl-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 138609472) is (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-20-(hydroxymethyl)-24,25-dimethyl-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,20R)-23,26-dichloro-3-(4-fluorophenyl)-20-(hydroxymethyl)-24,25-dimethyl-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,20R)-23,26-dichloro-3-(4-fluorophenyl)-20-(hydroxymethyl)-24,25-dimethyl-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 Cc1c(Cl)c2c(Cl)c(C)c1-c1c(-c3ccc(F)cc3)sc3ncnc(c13)O[C@@H](C(=O)O)Cc1cc(ccc1OCc1ccccc1)OC[C@@H](CO)O2.

What is the InChIKey of (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-20-(hydroxymethyl)-24,25-dimethyl-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 AXRUFHAUACBIKC-XRKRLSELSA-N. The full InChI is InChI=1S/C39H31Cl2FN2O7S/c1-20-30-21(2)34(41)35(33(20)40)50-27(16-45)18-48-26-12-13-28(49-17-22-6-4-3-5-7-22)24(14-26)15-29(39(46)47)51-37-32-31(30)36(52-38(32)44-19-43-37)23-8-10-25(42)11-9-23/h3-14,19,27,29,45H,15-18H2,1-2H3,(H,46,47)/t27-,29-/m1/s1.

What are the key properties of (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-20-(hydroxymethyl)-24,25-dimethyl-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,20R)-23,26-dichloro-3-(4-fluorophenyl)-20-(hydroxymethyl)-24,25-dimethyl-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 761.66 g/mol, XLogP of 8.87, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-20-(hydroxymethyl)-24,25-dimethyl-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 138609472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).