(11R,20R)-23-chloro-14-[fluoro-[2-(2-hydroperoxyphenyl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-hydroxy-20-[(4-hydroxypiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid

C45H37ClF2N6O10S — CID 166754974

About (11R,20R)-23-chloro-14-[fluoro-[2-(2-hydroperoxyphenyl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-hydroxy-20-[(4-hydroxypiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid

(11R,20R)-23-chloro-14-[fluoro-[2-(2-hydroperoxyphenyl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-hydroxy-20-[(4-hydroxypiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid (PubChem CID 166754974) has the molecular formula C45H37ClF2N6O10S and a molecular weight of 927.34 g/mol. Its IUPAC name is (11R,20R)-23-chloro-14-[fluoro-[2-(2-hydroperoxyphenyl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-hydroxy-20-[(4-hydroxypiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid.

Molecular Properties

• Compound Name: (11R,20R)-23-chloro-14-[fluoro-[2-(2-hydroperoxyphenyl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-hydroxy-20-[(4-hydroxypiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid
• PubChem CID: 166754974
• Molecular Formula: C45H37ClF2N6O10S
• Molecular Weight: 927.34 g/mol
• Exact Mass: 926.19
• IUPAC Name: (11R,20R)-23-chloro-14-[fluoro-[2-(2-hydroperoxyphenyl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-hydroxy-20-[(4-hydroxypiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid
• SMILES: O=C(O)[C@H]1Cc2cc(ccc2OC(F)c2ccnc(-c3ccccc3OO)n2)OC[C@@H](CN2CCN(O)CC2)Oc2ccc(c(O)c2Cl)-c2c(-c3ccc(F)cc3)sc3ncnc(c23)O1
• InChI: InChI=1S/C45H37ClF2N6O10S/c46-38-34-12-10-30(39(38)55)36-37-43(50-23-51-44(37)65-40(36)24-5-7-26(47)8-6-24)63-35(45(56)57)20-25-19-27(60-22-28(61-34)21-53-15-17-54(58)18-16-53)9-11-32(25)62-41(48)31-13-14-49-42(52-31)29-3-1-2-4-33(29)64-59/h1-14,19,23,28,35,41,55,58-59H,15-18,20-22H2,(H,56,57)/t28-,35-,41?/m1/s1
• InChIKey: UBMBKZPWIWOKSK-JRAHTMKBSA-N
• XLogP: 8.10
• TPSA: 202.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.34
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11R,20R)-23-chloro-14-[fluoro-[2-(2-hydroperoxyphenyl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-hydroxy-20-[(4-hydroxypiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid?

The IUPAC name of (11R,20R)-23-chloro-14-[fluoro-[2-(2-hydroperoxyphenyl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-hydroxy-20-[(4-hydroxypiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid (CID 166754974) is (11R,20R)-23-chloro-14-[fluoro-[2-(2-hydroperoxyphenyl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-hydroxy-20-[(4-hydroxypiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid.

What is the SMILES notation for (11R,20R)-23-chloro-14-[fluoro-[2-(2-hydroperoxyphenyl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-hydroxy-20-[(4-hydroxypiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid?

The canonical SMILES for (11R,20R)-23-chloro-14-[fluoro-[2-(2-hydroperoxyphenyl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-hydroxy-20-[(4-hydroxypiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid is O=C(O)[C@H]1Cc2cc(ccc2OC(F)c2ccnc(-c3ccccc3OO)n2)OC[C@@H](CN2CCN(O)CC2)Oc2ccc(c(O)c2Cl)-c2c(-c3ccc(F)cc3)sc3ncnc(c23)O1.

What is the InChIKey of (11R,20R)-23-chloro-14-[fluoro-[2-(2-hydroperoxyphenyl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-hydroxy-20-[(4-hydroxypiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid?

The InChIKey is UBMBKZPWIWOKSK-JRAHTMKBSA-N. The full InChI is InChI=1S/C45H37ClF2N6O10S/c46-38-34-12-10-30(39(38)55)36-37-43(50-23-51-44(37)65-40(36)24-5-7-26(47)8-6-24)63-35(45(56)57)20-25-19-27(60-22-28(61-34)21-53-15-17-54(58)18-16-53)9-11-32(25)62-41(48)31-13-14-49-42(52-31)29-3-1-2-4-33(29)64-59/h1-14,19,23,28,35,41,55,58-59H,15-18,20-22H2,(H,56,57)/t28-,35-,41?/m1/s1.

What are the key properties of (11R,20R)-23-chloro-14-[fluoro-[2-(2-hydroperoxyphenyl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-hydroxy-20-[(4-hydroxypiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid?

(11R,20R)-23-chloro-14-[fluoro-[2-(2-hydroperoxyphenyl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-hydroxy-20-[(4-hydroxypiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid has a molecular weight of 927.34 g/mol, XLogP of 8.10, 9 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,20R)-23-chloro-14-[fluoro-[2-(2-hydroperoxyphenyl)pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-24-hydroxy-20-[(4-hydroxypiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(24),2,5,7,9(28),13,15,17(27),22,25-decaene-11-carboxylic acid is sourced from PubChem (CID 166754974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).