(11R,20S)-14-[[2-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]pyrimidin-4-yl]methoxy]-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-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

C57H70Cl2FN7O11S — CID 154608330

About (11R,20S)-14-[[2-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]pyrimidin-4-yl]methoxy]-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-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)-14-[[2-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]pyrimidin-4-yl]methoxy]-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-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 154608330) has the molecular formula C57H70Cl2FN7O11S and a molecular weight of 1151.20 g/mol. Its IUPAC name is (11R,20S)-14-[[2-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]pyrimidin-4-yl]methoxy]-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-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)-14-[[2-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]pyrimidin-4-yl]methoxy]-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-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: 154608330
• Molecular Formula: C57H70Cl2FN7O11S
• Molecular Weight: 1151.20 g/mol
• Exact Mass: 1149.42
• IUPAC Name: (11R,20S)-14-[[2-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]pyrimidin-4-yl]methoxy]-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-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: COCCOCCOCCN(CCOCCOCCOC)c1nccc(COc2ccc3cc2C[C@H](C(=O)O)Oc2ncnc4sc(-c5ccc(F)cc5)c(c24)-c2c(C)c(Cl)c(c(Cl)c2C)O[C@H](CN2CCN(C)CC2)CC3)n1
• InChI: InChI=1S/C57H70Cl2FN7O11S/c1-37-47-38(2)51(59)52(50(37)58)77-44(34-66-18-16-65(3)17-19-66)12-6-39-7-13-45(41(32-39)33-46(56(68)69)78-54-49-48(47)53(79-55(49)63-36-62-54)40-8-10-42(60)11-9-40)76-35-43-14-15-61-57(64-43)67(20-22-72-28-30-74-26-24-70-4)21-23-73-29-31-75-27-25-71-5/h7-11,13-15,32,36,44,46H,6,12,16-31,33-35H2,1-5H3,(H,68,69)/t44-,46+/m0/s1
• InChIKey: OIUKQKZAZROJGO-HWFLAPBPSA-N
• XLogP: 8.64
• TPSA: 181.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.20
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11R,20S)-14-[[2-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]pyrimidin-4-yl]methoxy]-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-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)-14-[[2-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]pyrimidin-4-yl]methoxy]-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-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 154608330) is (11R,20S)-14-[[2-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]pyrimidin-4-yl]methoxy]-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-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)-14-[[2-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]pyrimidin-4-yl]methoxy]-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-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)-14-[[2-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]pyrimidin-4-yl]methoxy]-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-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 COCCOCCOCCN(CCOCCOCCOC)c1nccc(COc2ccc3cc2C[C@H](C(=O)O)Oc2ncnc4sc(-c5ccc(F)cc5)c(c24)-c2c(C)c(Cl)c(c(Cl)c2C)O[C@H](CN2CCN(C)CC2)CC3)n1.

What is the InChIKey of (11R,20S)-14-[[2-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]pyrimidin-4-yl]methoxy]-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-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 OIUKQKZAZROJGO-HWFLAPBPSA-N. The full InChI is InChI=1S/C57H70Cl2FN7O11S/c1-37-47-38(2)51(59)52(50(37)58)77-44(34-66-18-16-65(3)17-19-66)12-6-39-7-13-45(41(32-39)33-46(56(68)69)78-54-49-48(47)53(79-55(49)63-36-62-54)40-8-10-42(60)11-9-40)76-35-43-14-15-61-57(64-43)67(20-22-72-28-30-74-26-24-70-4)21-23-73-29-31-75-27-25-71-5/h7-11,13-15,32,36,44,46H,6,12,16-31,33-35H2,1-5H3,(H,68,69)/t44-,46+/m0/s1.

What are the key properties of (11R,20S)-14-[[2-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]pyrimidin-4-yl]methoxy]-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-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)-14-[[2-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]pyrimidin-4-yl]methoxy]-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-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 1151.20 g/mol, XLogP of 8.64, 26 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,20S)-14-[[2-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]pyrimidin-4-yl]methoxy]-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,21-dioxa-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 154608330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).