(11R,20R)-23-chloro-20-[[(3R)-3,4-dihydroxypiperazin-1-yl]methyl]-3-(4-fluorophenyl)-14-[[2-(2-hydroperoxyphenyl)pyrimidin-4-yl]methoxy]-24-hydroxy-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

C45H38ClFN6O11S — CID 166754948

About (11R,20R)-23-chloro-20-[[(3R)-3,4-dihydroxypiperazin-1-yl]methyl]-3-(4-fluorophenyl)-14-[[2-(2-hydroperoxyphenyl)pyrimidin-4-yl]methoxy]-24-hydroxy-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-20-[[(3R)-3,4-dihydroxypiperazin-1-yl]methyl]-3-(4-fluorophenyl)-14-[[2-(2-hydroperoxyphenyl)pyrimidin-4-yl]methoxy]-24-hydroxy-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 166754948) has the molecular formula C45H38ClFN6O11S and a molecular weight of 925.35 g/mol. Its IUPAC name is (11R,20R)-23-chloro-20-[[(3R)-3,4-dihydroxypiperazin-1-yl]methyl]-3-(4-fluorophenyl)-14-[[2-(2-hydroperoxyphenyl)pyrimidin-4-yl]methoxy]-24-hydroxy-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-20-[[(3R)-3,4-dihydroxypiperazin-1-yl]methyl]-3-(4-fluorophenyl)-14-[[2-(2-hydroperoxyphenyl)pyrimidin-4-yl]methoxy]-24-hydroxy-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: 166754948
• Molecular Formula: C45H38ClFN6O11S
• Molecular Weight: 925.35 g/mol
• Exact Mass: 924.20
• IUPAC Name: (11R,20R)-23-chloro-20-[[(3R)-3,4-dihydroxypiperazin-1-yl]methyl]-3-(4-fluorophenyl)-14-[[2-(2-hydroperoxyphenyl)pyrimidin-4-yl]methoxy]-24-hydroxy-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(ccc2OCc2ccnc(-c3ccccc3OO)n2)OC[C@@H](CN2CCN(O)[C@H](O)C2)Oc2ccc(c(O)c2Cl)-c2c(-c3ccc(F)cc3)sc3ncnc(c23)O1
• InChI: InChI=1S/C45H38ClFN6O11S/c46-39-34-12-10-31(40(39)55)37-38-43(49-23-50-44(38)65-41(37)24-5-7-26(47)8-6-24)63-35(45(56)57)18-25-17-28(60-22-29(62-34)19-52-15-16-53(58)36(54)20-52)9-11-32(25)61-21-27-13-14-48-42(51-27)30-3-1-2-4-33(30)64-59/h1-14,17,23,29,35-36,54-55,58-59H,15-16,18-22H2,(H,56,57)/t29-,35-,36-/m1/s1
• InChIKey: UVUVPWFFHULHDG-XHRVAWMXSA-N
• XLogP: 6.95
• TPSA: 222.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.35
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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-20-[[(3R)-3,4-dihydroxypiperazin-1-yl]methyl]-3-(4-fluorophenyl)-14-[[2-(2-hydroperoxyphenyl)pyrimidin-4-yl]methoxy]-24-hydroxy-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-20-[[(3R)-3,4-dihydroxypiperazin-1-yl]methyl]-3-(4-fluorophenyl)-14-[[2-(2-hydroperoxyphenyl)pyrimidin-4-yl]methoxy]-24-hydroxy-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 166754948) is (11R,20R)-23-chloro-20-[[(3R)-3,4-dihydroxypiperazin-1-yl]methyl]-3-(4-fluorophenyl)-14-[[2-(2-hydroperoxyphenyl)pyrimidin-4-yl]methoxy]-24-hydroxy-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-20-[[(3R)-3,4-dihydroxypiperazin-1-yl]methyl]-3-(4-fluorophenyl)-14-[[2-(2-hydroperoxyphenyl)pyrimidin-4-yl]methoxy]-24-hydroxy-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-20-[[(3R)-3,4-dihydroxypiperazin-1-yl]methyl]-3-(4-fluorophenyl)-14-[[2-(2-hydroperoxyphenyl)pyrimidin-4-yl]methoxy]-24-hydroxy-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(ccc2OCc2ccnc(-c3ccccc3OO)n2)OC[C@@H](CN2CCN(O)[C@H](O)C2)Oc2ccc(c(O)c2Cl)-c2c(-c3ccc(F)cc3)sc3ncnc(c23)O1.

What is the InChIKey of (11R,20R)-23-chloro-20-[[(3R)-3,4-dihydroxypiperazin-1-yl]methyl]-3-(4-fluorophenyl)-14-[[2-(2-hydroperoxyphenyl)pyrimidin-4-yl]methoxy]-24-hydroxy-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 UVUVPWFFHULHDG-XHRVAWMXSA-N. The full InChI is InChI=1S/C45H38ClFN6O11S/c46-39-34-12-10-31(40(39)55)37-38-43(49-23-50-44(38)65-41(37)24-5-7-26(47)8-6-24)63-35(45(56)57)18-25-17-28(60-22-29(62-34)19-52-15-16-53(58)36(54)20-52)9-11-32(25)61-21-27-13-14-48-42(51-27)30-3-1-2-4-33(30)64-59/h1-14,17,23,29,35-36,54-55,58-59H,15-16,18-22H2,(H,56,57)/t29-,35-,36-/m1/s1.

What are the key properties of (11R,20R)-23-chloro-20-[[(3R)-3,4-dihydroxypiperazin-1-yl]methyl]-3-(4-fluorophenyl)-14-[[2-(2-hydroperoxyphenyl)pyrimidin-4-yl]methoxy]-24-hydroxy-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-20-[[(3R)-3,4-dihydroxypiperazin-1-yl]methyl]-3-(4-fluorophenyl)-14-[[2-(2-hydroperoxyphenyl)pyrimidin-4-yl]methoxy]-24-hydroxy-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 925.35 g/mol, XLogP of 6.95, 9 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,20R)-23-chloro-20-[[(3R)-3,4-dihydroxypiperazin-1-yl]methyl]-3-(4-fluorophenyl)-14-[[2-(2-hydroperoxyphenyl)pyrimidin-4-yl]methoxy]-24-hydroxy-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 166754948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).