(11R)-22-chloro-3-(4-cyclopentylphenyl)-23-hydroxy-14-[[2-[3-[2-(4-hydroxypiperazin-1-yl)ethoxy]phenyl]pyrimidin-4-yl]methoxy]-19-[2-(4-hydroxypiperazin-1-yl)ethyl]-10-oxa-4-thia-6,8,19-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid

C57H62ClN9O8S — CID 166754931

About (11R)-22-chloro-3-(4-cyclopentylphenyl)-23-hydroxy-14-[[2-[3-[2-(4-hydroxypiperazin-1-yl)ethoxy]phenyl]pyrimidin-4-yl]methoxy]-19-[2-(4-hydroxypiperazin-1-yl)ethyl]-10-oxa-4-thia-6,8,19-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid

(11R)-22-chloro-3-(4-cyclopentylphenyl)-23-hydroxy-14-[[2-[3-[2-(4-hydroxypiperazin-1-yl)ethoxy]phenyl]pyrimidin-4-yl]methoxy]-19-[2-(4-hydroxypiperazin-1-yl)ethyl]-10-oxa-4-thia-6,8,19-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid (PubChem CID 166754931) has the molecular formula C57H62ClN9O8S and a molecular weight of 1068.70 g/mol. Its IUPAC name is (11R)-22-chloro-3-(4-cyclopentylphenyl)-23-hydroxy-14-[[2-[3-[2-(4-hydroxypiperazin-1-yl)ethoxy]phenyl]pyrimidin-4-yl]methoxy]-19-[2-(4-hydroxypiperazin-1-yl)ethyl]-10-oxa-4-thia-6,8,19-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid.

Molecular Properties

• Compound Name: (11R)-22-chloro-3-(4-cyclopentylphenyl)-23-hydroxy-14-[[2-[3-[2-(4-hydroxypiperazin-1-yl)ethoxy]phenyl]pyrimidin-4-yl]methoxy]-19-[2-(4-hydroxypiperazin-1-yl)ethyl]-10-oxa-4-thia-6,8,19-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid
• PubChem CID: 166754931
• Molecular Formula: C57H62ClN9O8S
• Molecular Weight: 1068.70 g/mol
• Exact Mass: 1067.41
• IUPAC Name: (11R)-22-chloro-3-(4-cyclopentylphenyl)-23-hydroxy-14-[[2-[3-[2-(4-hydroxypiperazin-1-yl)ethoxy]phenyl]pyrimidin-4-yl]methoxy]-19-[2-(4-hydroxypiperazin-1-yl)ethyl]-10-oxa-4-thia-6,8,19-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid
• SMILES: O=C(O)[C@H]1Cc2cc(ccc2OCc2ccnc(-c3cccc(OCCN4CCN(O)CC4)c3)n2)CN(CCN2CCN(O)CC2)Cc2ccc(c(O)c2Cl)-c2c(-c3ccc(C4CCCC4)cc3)sc3ncnc(c23)O1
• InChI: InChI=1S/C57H62ClN9O8S/c58-51-42-13-14-46(52(51)68)49-50-55(60-36-61-56(50)76-53(49)40-11-9-39(10-12-40)38-4-1-2-5-38)75-48(57(69)70)32-43-30-37(33-65(34-42)19-18-63-20-24-66(71)25-21-63)8-15-47(43)74-35-44-16-17-59-54(62-44)41-6-3-7-45(31-41)73-29-28-64-22-26-67(72)27-23-64/h3,6-17,30-31,36,38,48,68,71-72H,1-2,4-5,18-29,32-35H2,(H,69,70)/t48-/m1/s1
• InChIKey: ZZCUOUJUHACHRY-QSCHNALKSA-N
• XLogP: 8.86
• TPSA: 193.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.70
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (11R)-22-chloro-3-(4-cyclopentylphenyl)-23-hydroxy-14-[[2-[3-[2-(4-hydroxypiperazin-1-yl)ethoxy]phenyl]pyrimidin-4-yl]methoxy]-19-[2-(4-hydroxypiperazin-1-yl)ethyl]-10-oxa-4-thia-6,8,19-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid?

The IUPAC name of (11R)-22-chloro-3-(4-cyclopentylphenyl)-23-hydroxy-14-[[2-[3-[2-(4-hydroxypiperazin-1-yl)ethoxy]phenyl]pyrimidin-4-yl]methoxy]-19-[2-(4-hydroxypiperazin-1-yl)ethyl]-10-oxa-4-thia-6,8,19-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid (CID 166754931) is (11R)-22-chloro-3-(4-cyclopentylphenyl)-23-hydroxy-14-[[2-[3-[2-(4-hydroxypiperazin-1-yl)ethoxy]phenyl]pyrimidin-4-yl]methoxy]-19-[2-(4-hydroxypiperazin-1-yl)ethyl]-10-oxa-4-thia-6,8,19-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid.

What is the SMILES notation for (11R)-22-chloro-3-(4-cyclopentylphenyl)-23-hydroxy-14-[[2-[3-[2-(4-hydroxypiperazin-1-yl)ethoxy]phenyl]pyrimidin-4-yl]methoxy]-19-[2-(4-hydroxypiperazin-1-yl)ethyl]-10-oxa-4-thia-6,8,19-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid?

The canonical SMILES for (11R)-22-chloro-3-(4-cyclopentylphenyl)-23-hydroxy-14-[[2-[3-[2-(4-hydroxypiperazin-1-yl)ethoxy]phenyl]pyrimidin-4-yl]methoxy]-19-[2-(4-hydroxypiperazin-1-yl)ethyl]-10-oxa-4-thia-6,8,19-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid is O=C(O)[C@H]1Cc2cc(ccc2OCc2ccnc(-c3cccc(OCCN4CCN(O)CC4)c3)n2)CN(CCN2CCN(O)CC2)Cc2ccc(c(O)c2Cl)-c2c(-c3ccc(C4CCCC4)cc3)sc3ncnc(c23)O1.

What is the InChIKey of (11R)-22-chloro-3-(4-cyclopentylphenyl)-23-hydroxy-14-[[2-[3-[2-(4-hydroxypiperazin-1-yl)ethoxy]phenyl]pyrimidin-4-yl]methoxy]-19-[2-(4-hydroxypiperazin-1-yl)ethyl]-10-oxa-4-thia-6,8,19-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid?

The InChIKey is ZZCUOUJUHACHRY-QSCHNALKSA-N. The full InChI is InChI=1S/C57H62ClN9O8S/c58-51-42-13-14-46(52(51)68)49-50-55(60-36-61-56(50)76-53(49)40-11-9-39(10-12-40)38-4-1-2-5-38)75-48(57(69)70)32-43-30-37(33-65(34-42)19-18-63-20-24-66(71)25-21-63)8-15-47(43)74-35-44-16-17-59-54(62-44)41-6-3-7-45(31-41)73-29-28-64-22-26-67(72)27-23-64/h3,6-17,30-31,36,38,48,68,71-72H,1-2,4-5,18-29,32-35H2,(H,69,70)/t48-/m1/s1.

What are the key properties of (11R)-22-chloro-3-(4-cyclopentylphenyl)-23-hydroxy-14-[[2-[3-[2-(4-hydroxypiperazin-1-yl)ethoxy]phenyl]pyrimidin-4-yl]methoxy]-19-[2-(4-hydroxypiperazin-1-yl)ethyl]-10-oxa-4-thia-6,8,19-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid?

(11R)-22-chloro-3-(4-cyclopentylphenyl)-23-hydroxy-14-[[2-[3-[2-(4-hydroxypiperazin-1-yl)ethoxy]phenyl]pyrimidin-4-yl]methoxy]-19-[2-(4-hydroxypiperazin-1-yl)ethyl]-10-oxa-4-thia-6,8,19-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid has a molecular weight of 1068.70 g/mol, XLogP of 8.86, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-22-chloro-3-(4-cyclopentylphenyl)-23-hydroxy-14-[[2-[3-[2-(4-hydroxypiperazin-1-yl)ethoxy]phenyl]pyrimidin-4-yl]methoxy]-19-[2-(4-hydroxypiperazin-1-yl)ethyl]-10-oxa-4-thia-6,8,19-triazapentacyclo[19.2.2.12,5.113,17.09,27]heptacosa-1(23),2,5,7,9(27),13,15,17(26),21,24-decaene-11-carboxylic acid is sourced from PubChem (CID 166754931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).