21-[2-(dimethylamino)ethyl]-17-hydroxy-16-(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-propylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate;N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamoyl chloride

C89H93ClN14O18S4 — CID 158178928

About 21-[2-(dimethylamino)ethyl]-17-hydroxy-16-(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-propylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate;N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamoyl chloride

21-[2-(dimethylamino)ethyl]-17-hydroxy-16-(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-propylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate;N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamoyl chloride (PubChem CID 158178928) has the molecular formula C89H93ClN14O18S4 and a molecular weight of 1810.52 g/mol. Its IUPAC name is 21-[2-(dimethylamino)ethyl]-17-hydroxy-16-(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-propylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate;N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamoyl chloride.

Molecular Properties

• Compound Name: 21-[2-(dimethylamino)ethyl]-17-hydroxy-16-(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-propylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate;N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamoyl chloride
• PubChem CID: 158178928
• Molecular Formula: C89H93ClN14O18S4
• Molecular Weight: 1810.52 g/mol
• Exact Mass: 1808.54
• IUPAC Name: 21-[2-(dimethylamino)ethyl]-17-hydroxy-16-(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-propylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate;N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamoyl chloride
• SMILES: CCCN(C)C(=O)Oc1cc2c(=O)n(CCN(C)C)c3c4cc5c(cc4ncc3c2cc1CO)OCO5.CN(C)CCn1c(=O)c2cc(O)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4.CN(C)CCn1c(=O)c2cc(OC(=O)N(C)CCSSc3ccccn3)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4.CN(CCSSc1ccccn1)C(=O)Cl
• InChI: InChI=1S/C31H31N5O6S2.C27H30N4O6.C22H21N3O5.C9H11ClN2OS2/c1-34(2)8-9-36-29-22-14-26-27(41-18-40-26)15-24(22)33-16-23(29)20-12-19(17-37)25(13-21(20)30(36)38)42-31(39)35(3)10-11-43-44-28-6-4-5-7-32-28;1-5-6-30(4)27(34)37-22-10-18-17(9-16(22)14-32)20-13-28-21-12-24-23(35-15-36-24)11-19(21)25(20)31(26(18)33)8-7-29(2)3;1-24(2)3-4-25-21-15-7-19-20(30-11-29-19)8-17(15)23-9-16(21)13-5-12(10-26)18(27)6-14(13)22(25)28;1-12(9(10)13)6-7-14-15-8-4-2-3-5-11-8/h4-7,12-16,37H,8-11,17-18H2,1-3H3;9-13,32H,5-8,14-15H2,1-4H3;5-9,26-27H,3-4,10-11H2,1-2H3;2-5H,6-7H2,1H3
• InChIKey: FYINQJWUVGSVMU-UHFFFAOYSA-N
• XLogP: 13.38
• TPSA: 355.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 26
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1810.52
LogP ≤ 5	13.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 21-[2-(dimethylamino)ethyl]-17-hydroxy-16-(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-propylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate;N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamoyl chloride?

The IUPAC name of 21-[2-(dimethylamino)ethyl]-17-hydroxy-16-(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-propylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate;N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamoyl chloride (CID 158178928) is 21-[2-(dimethylamino)ethyl]-17-hydroxy-16-(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-propylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate;N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamoyl chloride.

What is the SMILES notation for 21-[2-(dimethylamino)ethyl]-17-hydroxy-16-(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-propylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate;N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamoyl chloride?

The canonical SMILES for 21-[2-(dimethylamino)ethyl]-17-hydroxy-16-(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-propylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate;N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamoyl chloride is CCCN(C)C(=O)Oc1cc2c(=O)n(CCN(C)C)c3c4cc5c(cc4ncc3c2cc1CO)OCO5.CN(C)CCn1c(=O)c2cc(O)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4.CN(C)CCn1c(=O)c2cc(OC(=O)N(C)CCSSc3ccccn3)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4.CN(CCSSc1ccccn1)C(=O)Cl.

What is the InChIKey of 21-[2-(dimethylamino)ethyl]-17-hydroxy-16-(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-propylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate;N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamoyl chloride?

The InChIKey is FYINQJWUVGSVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O6S2.C27H30N4O6.C22H21N3O5.C9H11ClN2OS2/c1-34(2)8-9-36-29-22-14-26-27(41-18-40-26)15-24(22)33-16-23(29)20-12-19(17-37)25(13-21(20)30(36)38)42-31(39)35(3)10-11-43-44-28-6-4-5-7-32-28;1-5-6-30(4)27(34)37-22-10-18-17(9-16(22)14-32)20-13-28-21-12-24-23(35-15-36-24)11-19(21)25(20)31(26(18)33)8-7-29(2)3;1-24(2)3-4-25-21-15-7-19-20(30-11-29-19)8-17(15)23-9-16(21)13-5-12(10-26)18(27)6-14(13)22(25)28;1-12(9(10)13)6-7-14-15-8-4-2-3-5-11-8/h4-7,12-16,37H,8-11,17-18H2,1-3H3;9-13,32H,5-8,14-15H2,1-4H3;5-9,26-27H,3-4,10-11H2,1-2H3;2-5H,6-7H2,1H3.

What are the key properties of 21-[2-(dimethylamino)ethyl]-17-hydroxy-16-(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-propylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate;N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamoyl chloride?

21-[2-(dimethylamino)ethyl]-17-hydroxy-16-(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-propylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate;N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamoyl chloride has a molecular weight of 1810.52 g/mol, XLogP of 13.38, 26 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[2-(dimethylamino)ethyl]-17-hydroxy-16-(hydroxymethyl)-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-one;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-propylcarbamate;[21-[2-(dimethylamino)ethyl]-16-(hydroxymethyl)-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-17-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate;N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamoyl chloride is sourced from PubChem (CID 158178928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).