About 16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-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;16,17-bis(hydroxymethyl)-21-[2-[methyl(propan-2-yl)amino]ethyl]-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]-16,17-bis(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;N-[2-(dimethylamino)-2-methylpropyl]-16,17-bis(hydroxymethyl)-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide
16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-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;16,17-bis(hydroxymethyl)-21-[2-[methyl(propan-2-yl)amino]ethyl]-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]-16,17-bis(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;N-[2-(dimethylamino)-2-methylpropyl]-16,17-bis(hydroxymethyl)-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide (PubChem CID 158312381) has the molecular formula C97H100N12O20
and a molecular weight of 1753.93 g/mol. Its IUPAC name is 16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-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;16,17-bis(hydroxymethyl)-21-[2-[methyl(propan-2-yl)amino]ethyl]-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]-16,17-bis(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;N-[2-(dimethylamino)-2-methylpropyl]-16,17-bis(hydroxymethyl)-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide.
Frequently Asked Questions
What is the IUPAC name of 16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-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;16,17-bis(hydroxymethyl)-21-[2-[methyl(propan-2-yl)amino]ethyl]-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]-16,17-bis(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;N-[2-(dimethylamino)-2-methylpropyl]-16,17-bis(hydroxymethyl)-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide?
The IUPAC name of 16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-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;16,17-bis(hydroxymethyl)-21-[2-[methyl(propan-2-yl)amino]ethyl]-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]-16,17-bis(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;N-[2-(dimethylamino)-2-methylpropyl]-16,17-bis(hydroxymethyl)-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide (CID 158312381) is 16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-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;16,17-bis(hydroxymethyl)-21-[2-[methyl(propan-2-yl)amino]ethyl]-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]-16,17-bis(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;N-[2-(dimethylamino)-2-methylpropyl]-16,17-bis(hydroxymethyl)-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide.
What is the SMILES notation for 16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-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;16,17-bis(hydroxymethyl)-21-[2-[methyl(propan-2-yl)amino]ethyl]-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]-16,17-bis(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;N-[2-(dimethylamino)-2-methylpropyl]-16,17-bis(hydroxymethyl)-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide?
The canonical SMILES for 16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-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;16,17-bis(hydroxymethyl)-21-[2-[methyl(propan-2-yl)amino]ethyl]-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]-16,17-bis(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;N-[2-(dimethylamino)-2-methylpropyl]-16,17-bis(hydroxymethyl)-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide is CC(C)N(C)CCn1c(=O)c2cc(CO)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4.CN(C)C(C)(C)CNC(=O)c1cc2c3cc4c(cc3ncc2c2cc(CO)c(CO)cc12)OCO4.CN(C)CCn1c(=O)c2cc(CO)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4.CNCCn1c(=O)c2cc(CO)c(CO)cc2c2cnc3cc4c(cc3c21)OCO4.
What is the InChIKey of 16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-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;16,17-bis(hydroxymethyl)-21-[2-[methyl(propan-2-yl)amino]ethyl]-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]-16,17-bis(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;N-[2-(dimethylamino)-2-methylpropyl]-16,17-bis(hydroxymethyl)-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide?
The InChIKey is GNVJMTOZXPWTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5.C25H27N3O5.C23H23N3O5.C22H21N3O5/c1-27(2,30(3)4)13-29-26(33)21-7-19-20-8-24-25(35-14-34-24)9-23(20)28-10-22(19)18-6-16(12-32)15(11-31)5-17(18)21;1-14(2)27(3)4-5-28-24-19-8-22-23(33-13-32-22)9-21(19)26-10-20(24)17-6-15(11-29)16(12-30)7-18(17)25(28)31;1-25(2)3-4-26-22-17-7-20-21(31-12-30-20)8-19(17)24-9-18(22)15-5-13(10-27)14(11-28)6-16(15)23(26)29;1-23-2-3-25-21-16-6-19-20(30-11-29-19)7-18(16)24-8-17(21)14-4-12(9-26)13(10-27)5-15(14)22(25)28/h5-10,31-32H,11-14H2,1-4H3,(H,29,33);6-10,14,29-30H,4-5,11-13H2,1-3H3;5-9,27-28H,3-4,10-12H2,1-2H3;4-8,23,26-27H,2-3,9-11H2,1H3.
What are the key properties of 16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-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;16,17-bis(hydroxymethyl)-21-[2-[methyl(propan-2-yl)amino]ethyl]-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]-16,17-bis(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;N-[2-(dimethylamino)-2-methylpropyl]-16,17-bis(hydroxymethyl)-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide?
16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-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;16,17-bis(hydroxymethyl)-21-[2-[methyl(propan-2-yl)amino]ethyl]-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]-16,17-bis(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;N-[2-(dimethylamino)-2-methylpropyl]-16,17-bis(hydroxymethyl)-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide has a molecular weight of 1753.93 g/mol, XLogP of 9.69, 22 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-bis(hydroxymethyl)-21-[2-(methylamino)ethyl]-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;16,17-bis(hydroxymethyl)-21-[2-[methyl(propan-2-yl)amino]ethyl]-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]-16,17-bis(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;N-[2-(dimethylamino)-2-methylpropyl]-16,17-bis(hydroxymethyl)-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide is sourced from PubChem (CID 158312381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).