(11R,20R)-3-but-3-enyl-23,26-dichloro-14-[[2-(2-methoxyphenyl)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

C47H48Cl2N6O7S — CID 154620803

About (11R,20R)-3-but-3-enyl-23,26-dichloro-14-[[2-(2-methoxyphenyl)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)-3-but-3-enyl-23,26-dichloro-14-[[2-(2-methoxyphenyl)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 154620803) has the molecular formula C47H48Cl2N6O7S and a molecular weight of 911.91 g/mol. Its IUPAC name is (11R,20R)-3-but-3-enyl-23,26-dichloro-14-[[2-(2-methoxyphenyl)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)-3-but-3-enyl-23,26-dichloro-14-[[2-(2-methoxyphenyl)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: 154620803
• Molecular Formula: C47H48Cl2N6O7S
• Molecular Weight: 911.91 g/mol
• Exact Mass: 910.27
• IUPAC Name: (11R,20R)-3-but-3-enyl-23,26-dichloro-14-[[2-(2-methoxyphenyl)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: C=CCCc1sc2ncnc3c2c1-c1c(C)c(Cl)c(c(Cl)c1C)O[C@H](CN1CCN(C)CC1)COc1ccc(OCc2ccnc(-c4ccccc4OC)n2)c(c1)C[C@H](C(=O)O)O3
• InChI: InChI=1S/C47H48Cl2N6O7S/c1-6-7-12-37-39-38-27(2)41(48)43(42(49)28(38)3)61-32(23-55-19-17-54(4)18-20-55)25-59-31-13-14-34(60-24-30-15-16-50-44(53-30)33-10-8-9-11-35(33)58-5)29(21-31)22-36(47(56)57)62-45-40(39)46(63-37)52-26-51-45/h6,8-11,13-16,21,26,32,36H,1,7,12,17-20,22-25H2,2-5H3,(H,56,57)/t32-,36-/m1/s1
• InChIKey: NQGMVPMKKMJGAB-BNHMMOKISA-N
• XLogP: 8.91
• TPSA: 141.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.91
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11R,20R)-3-but-3-enyl-23,26-dichloro-14-[[2-(2-methoxyphenyl)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)-3-but-3-enyl-23,26-dichloro-14-[[2-(2-methoxyphenyl)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 154620803) is (11R,20R)-3-but-3-enyl-23,26-dichloro-14-[[2-(2-methoxyphenyl)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)-3-but-3-enyl-23,26-dichloro-14-[[2-(2-methoxyphenyl)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)-3-but-3-enyl-23,26-dichloro-14-[[2-(2-methoxyphenyl)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 C=CCCc1sc2ncnc3c2c1-c1c(C)c(Cl)c(c(Cl)c1C)O[C@H](CN1CCN(C)CC1)COc1ccc(OCc2ccnc(-c4ccccc4OC)n2)c(c1)C[C@H](C(=O)O)O3.

What is the InChIKey of (11R,20R)-3-but-3-enyl-23,26-dichloro-14-[[2-(2-methoxyphenyl)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 NQGMVPMKKMJGAB-BNHMMOKISA-N. The full InChI is InChI=1S/C47H48Cl2N6O7S/c1-6-7-12-37-39-38-27(2)41(48)43(42(49)28(38)3)61-32(23-55-19-17-54(4)18-20-55)25-59-31-13-14-34(60-24-30-15-16-50-44(53-30)33-10-8-9-11-35(33)58-5)29(21-31)22-36(47(56)57)62-45-40(39)46(63-37)52-26-51-45/h6,8-11,13-16,21,26,32,36H,1,7,12,17-20,22-25H2,2-5H3,(H,56,57)/t32-,36-/m1/s1.

What are the key properties of (11R,20R)-3-but-3-enyl-23,26-dichloro-14-[[2-(2-methoxyphenyl)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)-3-but-3-enyl-23,26-dichloro-14-[[2-(2-methoxyphenyl)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 911.91 g/mol, XLogP of 8.91, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,20R)-3-but-3-enyl-23,26-dichloro-14-[[2-(2-methoxyphenyl)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 154620803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).