(11R,20S)-23-chloro-20-[(dimethylamino)methyl]-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-10,21-dioxa-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

C46H41ClFN5O6S — CID 155058777

IUPAC(11R,20S)-23-chloro-20-[(dimethylamino)methyl]-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-10,21-dioxa-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
SMILESCOc1ccccc1-c1nccc(COc2ccc3cc2C[C@H](C(=O)O)Oc2ncnc4sc(-c5ccc(F)cc5)c(c24)-c2ccc(c(Cl)c2C)O[C@H](CN(C)C)CC3)n1
InChIInChI=1S/C46H41ClFN5O6S/c1-26-33-16-18-37(41(26)47)58-32(23-53(2)3)15-9-27-10-17-35(57-24-31-19-20-49-43(52-31)34-7-5-6-8-36(34)56-4)29(21-27)22-38(46(54)55)59-44-40-39(33)42(60-45(40)51-25-50-44)28-11-13-30(48)14-12-28/h5-8,10-14,16-21,25,32,38H,9,15,22-24H2,1-4H3,(H,54,55)/t32-,38+/m0/s1
InChIKeyLJMVWLLZOMNOCK-SCAVLVJOSA-N
MW846.38 g/mol
LogP9.50
Rot. Bonds9

About (11R,20S)-23-chloro-20-[(dimethylamino)methyl]-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-10,21-dioxa-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,20S)-23-chloro-20-[(dimethylamino)methyl]-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-10,21-dioxa-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 155058777) has the molecular formula C46H41ClFN5O6S and a molecular weight of 846.38 g/mol. Its IUPAC name is (11R,20S)-23-chloro-20-[(dimethylamino)methyl]-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-10,21-dioxa-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,20S)-23-chloro-20-[(dimethylamino)methyl]-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-10,21-dioxa-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 CID155058777
Molecular FormulaC46H41ClFN5O6S
Molecular Weight846.38 g/mol
Exact Mass845.25
IUPAC Name(11R,20S)-23-chloro-20-[(dimethylamino)methyl]-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-10,21-dioxa-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
SMILESCOc1ccccc1-c1nccc(COc2ccc3cc2C[C@H](C(=O)O)Oc2ncnc4sc(-c5ccc(F)cc5)c(c24)-c2ccc(c(Cl)c2C)O[C@H](CN(C)C)CC3)n1
InChIInChI=1S/C46H41ClFN5O6S/c1-26-33-16-18-37(41(26)47)58-32(23-53(2)3)15-9-27-10-17-35(57-24-31-19-20-49-43(52-31)34-7-5-6-8-36(34)56-4)29(21-27)22-38(46(54)55)59-44-40-39(33)42(60-45(40)51-25-50-44)28-11-13-30(48)14-12-28/h5-8,10-14,16-21,25,32,38H,9,15,22-24H2,1-4H3,(H,54,55)/t32-,38+/m0/s1
InChIKeyLJMVWLLZOMNOCK-SCAVLVJOSA-N
XLogP9.50
TPSA129.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.38
LogP ≤ 59.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (11R,20S)-23-chloro-20-[(dimethylamino)methyl]-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-10,21-dioxa-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,20S)-23-chloro-20-[(dimethylamino)methyl]-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-10,21-dioxa-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,20S)-23-chloro-20-[(dimethylamino)methyl]-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-10,21-dioxa-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 155058777) is (11R,20S)-23-chloro-20-[(dimethylamino)methyl]-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-10,21-dioxa-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,20S)-23-chloro-20-[(dimethylamino)methyl]-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-10,21-dioxa-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,20S)-23-chloro-20-[(dimethylamino)methyl]-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-10,21-dioxa-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 COc1ccccc1-c1nccc(COc2ccc3cc2C[C@H](C(=O)O)Oc2ncnc4sc(-c5ccc(F)cc5)c(c24)-c2ccc(c(Cl)c2C)O[C@H](CN(C)C)CC3)n1.
What is the InChIKey of (11R,20S)-23-chloro-20-[(dimethylamino)methyl]-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-10,21-dioxa-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 LJMVWLLZOMNOCK-SCAVLVJOSA-N. The full InChI is InChI=1S/C46H41ClFN5O6S/c1-26-33-16-18-37(41(26)47)58-32(23-53(2)3)15-9-27-10-17-35(57-24-31-19-20-49-43(52-31)34-7-5-6-8-36(34)56-4)29(21-27)22-38(46(54)55)59-44-40-39(33)42(60-45(40)51-25-50-44)28-11-13-30(48)14-12-28/h5-8,10-14,16-21,25,32,38H,9,15,22-24H2,1-4H3,(H,54,55)/t32-,38+/m0/s1.
What are the key properties of (11R,20S)-23-chloro-20-[(dimethylamino)methyl]-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-10,21-dioxa-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,20S)-23-chloro-20-[(dimethylamino)methyl]-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-10,21-dioxa-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 846.38 g/mol, XLogP of 9.50, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,20S)-23-chloro-20-[(dimethylamino)methyl]-3-(4-fluorophenyl)-14-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]-24-methyl-10,21-dioxa-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 155058777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).