tert-butyl (11R,20R)-23,26-dichloro-3-(cyclohexen-1-yl)-14-hydroxy-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-carboxylate

C41H48Cl2N4O6S — CID 175733936

About tert-butyl (11R,20R)-23,26-dichloro-3-(cyclohexen-1-yl)-14-hydroxy-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-carboxylate

tert-butyl (11R,20R)-23,26-dichloro-3-(cyclohexen-1-yl)-14-hydroxy-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-carboxylate (PubChem CID 175733936) has the molecular formula C41H48Cl2N4O6S and a molecular weight of 795.83 g/mol. Its IUPAC name is tert-butyl (11R,20R)-23,26-dichloro-3-(cyclohexen-1-yl)-14-hydroxy-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-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (11R,20R)-23,26-dichloro-3-(cyclohexen-1-yl)-14-hydroxy-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-carboxylate
• PubChem CID: 175733936
• Molecular Formula: C41H48Cl2N4O6S
• Molecular Weight: 795.83 g/mol
• Exact Mass: 794.27
• IUPAC Name: tert-butyl (11R,20R)-23,26-dichloro-3-(cyclohexen-1-yl)-14-hydroxy-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-carboxylate
• SMILES: Cc1c(Cl)c2c(Cl)c(C)c1-c1c(C3=CCCCC3)sc3ncnc(c13)O[C@@H](C(=O)OC(C)(C)C)Cc1cc(ccc1O)OC[C@@H](CN1CCN(C)CC1)O2
• InChI: InChI=1S/C41H48Cl2N4O6S/c1-23-31-24(2)35(43)36(34(23)42)51-28(20-47-16-14-46(6)15-17-47)21-50-27-12-13-29(48)26(18-27)19-30(40(49)53-41(3,4)5)52-38-33-32(31)37(25-10-8-7-9-11-25)54-39(33)45-22-44-38/h10,12-13,18,22,28,30,48H,7-9,11,14-17,19-21H2,1-6H3/t28-,30-/m1/s1
• InChIKey: ZEIDNAJTCRNXDE-PQHLKRTFSA-N
• XLogP: 8.66
• TPSA: 106.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.83
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (11R,20R)-23,26-dichloro-3-(cyclohexen-1-yl)-14-hydroxy-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-carboxylate?

The IUPAC name of tert-butyl (11R,20R)-23,26-dichloro-3-(cyclohexen-1-yl)-14-hydroxy-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-carboxylate (CID 175733936) is tert-butyl (11R,20R)-23,26-dichloro-3-(cyclohexen-1-yl)-14-hydroxy-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-carboxylate.

What is the SMILES notation for tert-butyl (11R,20R)-23,26-dichloro-3-(cyclohexen-1-yl)-14-hydroxy-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-carboxylate?

The canonical SMILES for tert-butyl (11R,20R)-23,26-dichloro-3-(cyclohexen-1-yl)-14-hydroxy-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-carboxylate is Cc1c(Cl)c2c(Cl)c(C)c1-c1c(C3=CCCCC3)sc3ncnc(c13)O[C@@H](C(=O)OC(C)(C)C)Cc1cc(ccc1O)OC[C@@H](CN1CCN(C)CC1)O2.

What is the InChIKey of tert-butyl (11R,20R)-23,26-dichloro-3-(cyclohexen-1-yl)-14-hydroxy-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-carboxylate?

The InChIKey is ZEIDNAJTCRNXDE-PQHLKRTFSA-N. The full InChI is InChI=1S/C41H48Cl2N4O6S/c1-23-31-24(2)35(43)36(34(23)42)51-28(20-47-16-14-46(6)15-17-47)21-50-27-12-13-29(48)26(18-27)19-30(40(49)53-41(3,4)5)52-38-33-32(31)37(25-10-8-7-9-11-25)54-39(33)45-22-44-38/h10,12-13,18,22,28,30,48H,7-9,11,14-17,19-21H2,1-6H3/t28-,30-/m1/s1.

What are the key properties of tert-butyl (11R,20R)-23,26-dichloro-3-(cyclohexen-1-yl)-14-hydroxy-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-carboxylate?

tert-butyl (11R,20R)-23,26-dichloro-3-(cyclohexen-1-yl)-14-hydroxy-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-carboxylate has a molecular weight of 795.83 g/mol, XLogP of 8.66, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (11R,20R)-23,26-dichloro-3-(cyclohexen-1-yl)-14-hydroxy-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-carboxylate is sourced from PubChem (CID 175733936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).