(11R,20R)-23,26-dichloro-3-(cyclopenten-1-yl)-14-[[2-[(4S)-4-[[(2R)-1,4-dioxan-2-yl]methoxymethyl]-4-fluorocyclohexen-1-yl]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

C53H59Cl2FN6O9S — CID 138609433

About (11R,20R)-23,26-dichloro-3-(cyclopenten-1-yl)-14-[[2-[(4S)-4-[[(2R)-1,4-dioxan-2-yl]methoxymethyl]-4-fluorocyclohexen-1-yl]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)-23,26-dichloro-3-(cyclopenten-1-yl)-14-[[2-[(4S)-4-[[(2R)-1,4-dioxan-2-yl]methoxymethyl]-4-fluorocyclohexen-1-yl]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 138609433) has the molecular formula C53H59Cl2FN6O9S and a molecular weight of 1046.06 g/mol. Its IUPAC name is (11R,20R)-23,26-dichloro-3-(cyclopenten-1-yl)-14-[[2-[(4S)-4-[[(2R)-1,4-dioxan-2-yl]methoxymethyl]-4-fluorocyclohexen-1-yl]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)-23,26-dichloro-3-(cyclopenten-1-yl)-14-[[2-[(4S)-4-[[(2R)-1,4-dioxan-2-yl]methoxymethyl]-4-fluorocyclohexen-1-yl]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: 138609433
• Molecular Formula: C53H59Cl2FN6O9S
• Molecular Weight: 1046.06 g/mol
• Exact Mass: 1044.34
• IUPAC Name: (11R,20R)-23,26-dichloro-3-(cyclopenten-1-yl)-14-[[2-[(4S)-4-[[(2R)-1,4-dioxan-2-yl]methoxymethyl]-4-fluorocyclohexen-1-yl]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: Cc1c(Cl)c2c(Cl)c(C)c1-c1c(C3=CCCC3)sc3ncnc(c13)O[C@@H](C(=O)O)Cc1cc(ccc1OCc1ccnc(C3=CC[C@](F)(COC[C@H]4COCCO4)CC3)n1)OC[C@@H](CN1CCN(C)CC1)O2
• InChI: InChI=1S/C53H59Cl2FN6O9S/c1-31-42-32(2)46(55)47(45(31)54)70-38(24-62-18-16-61(3)17-19-62)28-68-37-8-9-40(35(22-37)23-41(52(63)64)71-50-44-43(42)48(33-6-4-5-7-33)72-51(44)59-30-58-50)69-25-36-12-15-57-49(60-36)34-10-13-53(56,14-11-34)29-66-27-39-26-65-20-21-67-39/h6,8-10,12,15,22,30,38-39,41H,4-5,7,11,13-14,16-21,23-29H2,1-3H3,(H,63,64)/t38-,39-,41-,53-/m1/s1
• InChIKey: HKHRPKLZFOOZTA-RVMMWRMESA-N
• XLogP: 9.39
• TPSA: 159.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.06
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (11R,20R)-23,26-dichloro-3-(cyclopenten-1-yl)-14-[[2-[(4S)-4-[[(2R)-1,4-dioxan-2-yl]methoxymethyl]-4-fluorocyclohexen-1-yl]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)-23,26-dichloro-3-(cyclopenten-1-yl)-14-[[2-[(4S)-4-[[(2R)-1,4-dioxan-2-yl]methoxymethyl]-4-fluorocyclohexen-1-yl]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 138609433) is (11R,20R)-23,26-dichloro-3-(cyclopenten-1-yl)-14-[[2-[(4S)-4-[[(2R)-1,4-dioxan-2-yl]methoxymethyl]-4-fluorocyclohexen-1-yl]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)-23,26-dichloro-3-(cyclopenten-1-yl)-14-[[2-[(4S)-4-[[(2R)-1,4-dioxan-2-yl]methoxymethyl]-4-fluorocyclohexen-1-yl]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)-23,26-dichloro-3-(cyclopenten-1-yl)-14-[[2-[(4S)-4-[[(2R)-1,4-dioxan-2-yl]methoxymethyl]-4-fluorocyclohexen-1-yl]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 Cc1c(Cl)c2c(Cl)c(C)c1-c1c(C3=CCCC3)sc3ncnc(c13)O[C@@H](C(=O)O)Cc1cc(ccc1OCc1ccnc(C3=CC[C@](F)(COC[C@H]4COCCO4)CC3)n1)OC[C@@H](CN1CCN(C)CC1)O2.

What is the InChIKey of (11R,20R)-23,26-dichloro-3-(cyclopenten-1-yl)-14-[[2-[(4S)-4-[[(2R)-1,4-dioxan-2-yl]methoxymethyl]-4-fluorocyclohexen-1-yl]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 HKHRPKLZFOOZTA-RVMMWRMESA-N. The full InChI is InChI=1S/C53H59Cl2FN6O9S/c1-31-42-32(2)46(55)47(45(31)54)70-38(24-62-18-16-61(3)17-19-62)28-68-37-8-9-40(35(22-37)23-41(52(63)64)71-50-44-43(42)48(33-6-4-5-7-33)72-51(44)59-30-58-50)69-25-36-12-15-57-49(60-36)34-10-13-53(56,14-11-34)29-66-27-39-26-65-20-21-67-39/h6,8-10,12,15,22,30,38-39,41H,4-5,7,11,13-14,16-21,23-29H2,1-3H3,(H,63,64)/t38-,39-,41-,53-/m1/s1.

What are the key properties of (11R,20R)-23,26-dichloro-3-(cyclopenten-1-yl)-14-[[2-[(4S)-4-[[(2R)-1,4-dioxan-2-yl]methoxymethyl]-4-fluorocyclohexen-1-yl]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)-23,26-dichloro-3-(cyclopenten-1-yl)-14-[[2-[(4S)-4-[[(2R)-1,4-dioxan-2-yl]methoxymethyl]-4-fluorocyclohexen-1-yl]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 1046.06 g/mol, XLogP of 9.39, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,20R)-23,26-dichloro-3-(cyclopenten-1-yl)-14-[[2-[(4S)-4-[[(2R)-1,4-dioxan-2-yl]methoxymethyl]-4-fluorocyclohexen-1-yl]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 138609433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).