(11R,20S)-20-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-bromo-23,26-dichloro-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24,25-dimethyl-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

C59H49BrCl2N4O10S — CID 138609376

About (11R,20S)-20-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-bromo-23,26-dichloro-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24,25-dimethyl-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)-20-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-bromo-23,26-dichloro-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24,25-dimethyl-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 138609376) has the molecular formula C59H49BrCl2N4O10S and a molecular weight of 1156.94 g/mol. Its IUPAC name is (11R,20S)-20-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-bromo-23,26-dichloro-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24,25-dimethyl-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)-20-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-bromo-23,26-dichloro-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24,25-dimethyl-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: 138609376
• Molecular Formula: C59H49BrCl2N4O10S
• Molecular Weight: 1156.94 g/mol
• Exact Mass: 1154.17
• IUPAC Name: (11R,20S)-20-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-bromo-23,26-dichloro-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24,25-dimethyl-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: COc1ccc(C(OC[C@@H]2COc3ccc(OCc4ccnc(-c5ccccc5OC)n4)c(c3)C[C@H](C(=O)O)Oc3ncnc4sc(Br)c(c34)-c3c(C)c(Cl)c(c(Cl)c3C)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C59H49BrCl2N4O10S/c1-33-48-34(2)52(62)53(51(33)61)75-43(31-74-59(36-11-7-6-8-12-36,37-15-19-40(69-3)20-16-37)38-17-21-41(70-4)22-18-38)30-72-42-23-24-45(73-29-39-25-26-63-55(66-39)44-13-9-10-14-46(44)71-5)35(27-42)28-47(58(67)68)76-56-50-49(48)54(60)77-57(50)65-32-64-56/h6-27,32,43,47H,28-31H2,1-5H3,(H,67,68)/t43-,47+/m0/s1
• InChIKey: TUMDOLXTLBWTCC-WYSKCGSCSA-N
• XLogP: 13.33
• TPSA: 162.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1156.94
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11R,20S)-20-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-bromo-23,26-dichloro-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24,25-dimethyl-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)-20-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-bromo-23,26-dichloro-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24,25-dimethyl-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 138609376) is (11R,20S)-20-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-bromo-23,26-dichloro-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24,25-dimethyl-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)-20-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-bromo-23,26-dichloro-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24,25-dimethyl-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)-20-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-bromo-23,26-dichloro-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24,25-dimethyl-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 COc1ccc(C(OC[C@@H]2COc3ccc(OCc4ccnc(-c5ccccc5OC)n4)c(c3)C[C@H](C(=O)O)Oc3ncnc4sc(Br)c(c34)-c3c(C)c(Cl)c(c(Cl)c3C)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of (11R,20S)-20-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-bromo-23,26-dichloro-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24,25-dimethyl-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 TUMDOLXTLBWTCC-WYSKCGSCSA-N. The full InChI is InChI=1S/C59H49BrCl2N4O10S/c1-33-48-34(2)52(62)53(51(33)61)75-43(31-74-59(36-11-7-6-8-12-36,37-15-19-40(69-3)20-16-37)38-17-21-41(70-4)22-18-38)30-72-42-23-24-45(73-29-39-25-26-63-55(66-39)44-13-9-10-14-46(44)71-5)35(27-42)28-47(58(67)68)76-56-50-49(48)54(60)77-57(50)65-32-64-56/h6-27,32,43,47H,28-31H2,1-5H3,(H,67,68)/t43-,47+/m0/s1.

What are the key properties of (11R,20S)-20-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-bromo-23,26-dichloro-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24,25-dimethyl-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)-20-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-bromo-23,26-dichloro-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24,25-dimethyl-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 1156.94 g/mol, XLogP of 13.33, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,20S)-20-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-bromo-23,26-dichloro-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24,25-dimethyl-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 138609376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).