(11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[1-(hydroxymethyl)cyclopropyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-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

C46H45Cl2FN6O7S — CID 154620591

About (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[1-(hydroxymethyl)cyclopropyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-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)-14-[[2-[1-(hydroxymethyl)cyclopropyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-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 154620591) has the molecular formula C46H45Cl2FN6O7S and a molecular weight of 915.87 g/mol. Its IUPAC name is (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[1-(hydroxymethyl)cyclopropyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-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)-14-[[2-[1-(hydroxymethyl)cyclopropyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-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: 154620591
• Molecular Formula: C46H45Cl2FN6O7S
• Molecular Weight: 915.87 g/mol
• Exact Mass: 914.24
• IUPAC Name: (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[1-(hydroxymethyl)cyclopropyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-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(ccc1OCc1ccnc(C3(CO)CC3)n1)OC[C@@H](CN1CCN(C)CC1)O2
• InChI: InChI=1S/C46H45Cl2FN6O7S/c1-25-35-26(2)39(48)40(38(25)47)61-32(20-55-16-14-54(3)15-17-55)22-59-31-8-9-33(60-21-30-10-13-50-45(53-30)46(23-56)11-12-46)28(18-31)19-34(44(57)58)62-42-37-36(35)41(63-43(37)52-24-51-42)27-4-6-29(49)7-5-27/h4-10,13,18,24,32,34,56H,11-12,14-17,19-23H2,1-3H3,(H,57,58)/t32-,34-/m1/s1
• InChIKey: VGOVIBLTUDCUFQ-ZFEZZJPFSA-N
• XLogP: 7.94
• TPSA: 152.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.87
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[1-(hydroxymethyl)cyclopropyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-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)-14-[[2-[1-(hydroxymethyl)cyclopropyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-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 154620591) is (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[1-(hydroxymethyl)cyclopropyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-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)-14-[[2-[1-(hydroxymethyl)cyclopropyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-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)-14-[[2-[1-(hydroxymethyl)cyclopropyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-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(ccc1OCc1ccnc(C3(CO)CC3)n1)OC[C@@H](CN1CCN(C)CC1)O2.

What is the InChIKey of (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[1-(hydroxymethyl)cyclopropyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-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 VGOVIBLTUDCUFQ-ZFEZZJPFSA-N. The full InChI is InChI=1S/C46H45Cl2FN6O7S/c1-25-35-26(2)39(48)40(38(25)47)61-32(20-55-16-14-54(3)15-17-55)22-59-31-8-9-33(60-21-30-10-13-50-45(53-30)46(23-56)11-12-46)28(18-31)19-34(44(57)58)62-42-37-36(35)41(63-43(37)52-24-51-42)27-4-6-29(49)7-5-27/h4-10,13,18,24,32,34,56H,11-12,14-17,19-23H2,1-3H3,(H,57,58)/t32-,34-/m1/s1.

What are the key properties of (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[1-(hydroxymethyl)cyclopropyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-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)-14-[[2-[1-(hydroxymethyl)cyclopropyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-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 915.87 g/mol, XLogP of 7.94, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[1-(hydroxymethyl)cyclopropyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-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 154620591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).