[(4E,8S,9S,10E,12S,14S,16R)-19-[2-(dimethylamino)ethylamino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,8S,9S,10E,12S,13E,14S,16R)-19-[2-(dimethylamino)ethylamino]-13-hydroxyimino-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;methane

C65H101N9O16 — CID 172939424

About [(4E,8S,9S,10E,12S,14S,16R)-19-[2-(dimethylamino)ethylamino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,8S,9S,10E,12S,13E,14S,16R)-19-[2-(dimethylamino)ethylamino]-13-hydroxyimino-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;methane

[(4E,8S,9S,10E,12S,14S,16R)-19-[2-(dimethylamino)ethylamino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,8S,9S,10E,12S,13E,14S,16R)-19-[2-(dimethylamino)ethylamino]-13-hydroxyimino-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;methane (PubChem CID 172939424) has the molecular formula C65H101N9O16 and a molecular weight of 1264.57 g/mol. Its IUPAC name is [(4E,8S,9S,10E,12S,14S,16R)-19-[2-(dimethylamino)ethylamino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,8S,9S,10E,12S,13E,14S,16R)-19-[2-(dimethylamino)ethylamino]-13-hydroxyimino-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;methane.

Molecular Properties

• Compound Name: [(4E,8S,9S,10E,12S,14S,16R)-19-[2-(dimethylamino)ethylamino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,8S,9S,10E,12S,13E,14S,16R)-19-[2-(dimethylamino)ethylamino]-13-hydroxyimino-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;methane
• PubChem CID: 172939424
• Molecular Formula: C65H101N9O16
• Molecular Weight: 1264.57 g/mol
• Exact Mass: 1263.74
• IUPAC Name: [(4E,8S,9S,10E,12S,14S,16R)-19-[2-(dimethylamino)ethylamino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,8S,9S,10E,12S,13E,14S,16R)-19-[2-(dimethylamino)ethylamino]-13-hydroxyimino-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;methane
• SMILES: C.CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)/C(C)=C/CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)/C1=N\O)C2=O.CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)/C(C)=C/CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)C1=O)C2=O
• InChI: InChI=1S/C32H49N5O8.C32H48N4O8.CH4/c1-18-14-22-28(34-12-13-37(5)6)24(38)17-23(29(22)39)35-31(40)19(2)10-9-11-25(43-7)30(45-32(33)41)21(4)16-20(3)27(36-42)26(15-18)44-8;1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8;/h10,16-18,20,25-26,30,34,42H,9,11-15H2,1-8H3,(H2,33,41)(H,35,40);10,16-18,20,25-26,30,34H,9,11-15H2,1-8H3,(H2,33,41)(H,35,40);1H4/b19-10+,21-16+,36-27+;19-10+,21-16+;/t2*18-,20+,25+,26+,30+;/m11./s1
• InChIKey: DFTFWEBBGJTPOK-WBZCPEIPSA-N
• XLogP: 5.59
• TPSA: 348.24 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1264.57
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E,8S,9S,10E,12S,14S,16R)-19-[2-(dimethylamino)ethylamino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,8S,9S,10E,12S,13E,14S,16R)-19-[2-(dimethylamino)ethylamino]-13-hydroxyimino-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;methane?

The IUPAC name of [(4E,8S,9S,10E,12S,14S,16R)-19-[2-(dimethylamino)ethylamino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,8S,9S,10E,12S,13E,14S,16R)-19-[2-(dimethylamino)ethylamino]-13-hydroxyimino-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;methane (CID 172939424) is [(4E,8S,9S,10E,12S,14S,16R)-19-[2-(dimethylamino)ethylamino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,8S,9S,10E,12S,13E,14S,16R)-19-[2-(dimethylamino)ethylamino]-13-hydroxyimino-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;methane.

What is the SMILES notation for [(4E,8S,9S,10E,12S,14S,16R)-19-[2-(dimethylamino)ethylamino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,8S,9S,10E,12S,13E,14S,16R)-19-[2-(dimethylamino)ethylamino]-13-hydroxyimino-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;methane?

The canonical SMILES for [(4E,8S,9S,10E,12S,14S,16R)-19-[2-(dimethylamino)ethylamino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,8S,9S,10E,12S,13E,14S,16R)-19-[2-(dimethylamino)ethylamino]-13-hydroxyimino-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;methane is C.CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)/C(C)=C/CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)/C1=N\O)C2=O.CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)/C(C)=C/CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)C1=O)C2=O.

What is the InChIKey of [(4E,8S,9S,10E,12S,14S,16R)-19-[2-(dimethylamino)ethylamino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,8S,9S,10E,12S,13E,14S,16R)-19-[2-(dimethylamino)ethylamino]-13-hydroxyimino-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;methane?

The InChIKey is DFTFWEBBGJTPOK-WBZCPEIPSA-N. The full InChI is InChI=1S/C32H49N5O8.C32H48N4O8.CH4/c1-18-14-22-28(34-12-13-37(5)6)24(38)17-23(29(22)39)35-31(40)19(2)10-9-11-25(43-7)30(45-32(33)41)21(4)16-20(3)27(36-42)26(15-18)44-8;1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8;/h10,16-18,20,25-26,30,34,42H,9,11-15H2,1-8H3,(H2,33,41)(H,35,40);10,16-18,20,25-26,30,34H,9,11-15H2,1-8H3,(H2,33,41)(H,35,40);1H4/b19-10+,21-16+,36-27+;19-10+,21-16+;/t2*18-,20+,25+,26+,30+;/m11./s1.

What are the key properties of [(4E,8S,9S,10E,12S,14S,16R)-19-[2-(dimethylamino)ethylamino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,8S,9S,10E,12S,13E,14S,16R)-19-[2-(dimethylamino)ethylamino]-13-hydroxyimino-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;methane?

[(4E,8S,9S,10E,12S,14S,16R)-19-[2-(dimethylamino)ethylamino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,8S,9S,10E,12S,13E,14S,16R)-19-[2-(dimethylamino)ethylamino]-13-hydroxyimino-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;methane has a molecular weight of 1264.57 g/mol, XLogP of 5.59, 14 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,8S,9S,10E,12S,14S,16R)-19-[2-(dimethylamino)ethylamino]-8,14-dimethoxy-4,10,12,16-tetramethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,8S,9S,10E,12S,13E,14S,16R)-19-[2-(dimethylamino)ethylamino]-13-hydroxyimino-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;methane is sourced from PubChem (CID 172939424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).