(11R,20S)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-14-[[2-[4-[2-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethoxy]phenyl]pyrimidin-4-yl]methoxy]-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

C56H59Cl2FN7O7PS — CID 155022424

About (11R,20S)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-14-[[2-[4-[2-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethoxy]phenyl]pyrimidin-4-yl]methoxy]-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)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-14-[[2-[4-[2-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethoxy]phenyl]pyrimidin-4-yl]methoxy]-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 155022424) has the molecular formula C56H59Cl2FN7O7PS and a molecular weight of 1095.07 g/mol. Its IUPAC name is (11R,20S)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-14-[[2-[4-[2-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethoxy]phenyl]pyrimidin-4-yl]methoxy]-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)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-14-[[2-[4-[2-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethoxy]phenyl]pyrimidin-4-yl]methoxy]-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: 155022424
• Molecular Formula: C56H59Cl2FN7O7PS
• Molecular Weight: 1095.07 g/mol
• Exact Mass: 1093.33
• IUPAC Name: (11R,20S)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-14-[[2-[4-[2-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethoxy]phenyl]pyrimidin-4-yl]methoxy]-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: Cc1c(Cl)c2c(Cl)c(C)c1-c1c(-c3ccc(F)cc3)sc3ncnc(c13)O[C@@H](C(=O)O)Cc1cc(ccc1OCc1ccnc(-c3ccc(OCCN4CCP(C)(=O)CC4)cc3)n1)CC[C@@H](CN1CCN(C)CC1)O2
• InChI: InChI=1S/C56H59Cl2FN7O7PS/c1-34-46-35(2)50(58)51(49(34)57)72-43(31-66-21-19-64(3)20-22-66)13-5-36-6-16-44(71-32-41-17-18-60-53(63-41)38-9-14-42(15-10-38)70-26-23-65-24-27-74(4,69)28-25-65)39(29-36)30-45(56(67)68)73-54-48-47(46)52(75-55(48)62-33-61-54)37-7-11-40(59)12-8-37/h6-12,14-18,29,33,43,45H,5,13,19-28,30-32H2,1-4H3,(H,67,68)/t43-,45+/m0/s1
• InChIKey: CKUGUIMUVYMCRS-CWZVIBKESA-N
• XLogP: 10.83
• TPSA: 152.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.07
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11R,20S)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-14-[[2-[4-[2-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethoxy]phenyl]pyrimidin-4-yl]methoxy]-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)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-14-[[2-[4-[2-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethoxy]phenyl]pyrimidin-4-yl]methoxy]-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 155022424) is (11R,20S)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-14-[[2-[4-[2-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethoxy]phenyl]pyrimidin-4-yl]methoxy]-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)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-14-[[2-[4-[2-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethoxy]phenyl]pyrimidin-4-yl]methoxy]-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)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-14-[[2-[4-[2-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethoxy]phenyl]pyrimidin-4-yl]methoxy]-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 Cc1c(Cl)c2c(Cl)c(C)c1-c1c(-c3ccc(F)cc3)sc3ncnc(c13)O[C@@H](C(=O)O)Cc1cc(ccc1OCc1ccnc(-c3ccc(OCCN4CCP(C)(=O)CC4)cc3)n1)CC[C@@H](CN1CCN(C)CC1)O2.

What is the InChIKey of (11R,20S)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-14-[[2-[4-[2-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethoxy]phenyl]pyrimidin-4-yl]methoxy]-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 CKUGUIMUVYMCRS-CWZVIBKESA-N. The full InChI is InChI=1S/C56H59Cl2FN7O7PS/c1-34-46-35(2)50(58)51(49(34)57)72-43(31-66-21-19-64(3)20-22-66)13-5-36-6-16-44(71-32-41-17-18-60-53(63-41)38-9-14-42(15-10-38)70-26-23-65-24-27-74(4,69)28-25-65)39(29-36)30-45(56(67)68)73-54-48-47(46)52(75-55(48)62-33-61-54)37-7-11-40(59)12-8-37/h6-12,14-18,29,33,43,45H,5,13,19-28,30-32H2,1-4H3,(H,67,68)/t43-,45+/m0/s1.

What are the key properties of (11R,20S)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-14-[[2-[4-[2-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethoxy]phenyl]pyrimidin-4-yl]methoxy]-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)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-14-[[2-[4-[2-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethoxy]phenyl]pyrimidin-4-yl]methoxy]-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 1095.07 g/mol, XLogP of 10.83, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,20S)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-14-[[2-[4-[2-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)ethoxy]phenyl]pyrimidin-4-yl]methoxy]-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 155022424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).