[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[2-[(4E,6Z,8R,9S,10E,12S,13S,14S,16R)-9-carbamoyloxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]ethyl-methylamino]ethyl]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

C61H85N5O16 — CID 135562672

About [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[2-[(4E,6Z,8R,9S,10E,12S,13S,14S,16R)-9-carbamoyloxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]ethyl-methylamino]ethyl]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[2-[(4E,6Z,8R,9S,10E,12S,13S,14S,16R)-9-carbamoyloxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]ethyl-methylamino]ethyl]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 135562672) has the molecular formula C61H85N5O16 and a molecular weight of 1144.37 g/mol. Its IUPAC name is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[2-[(4E,6Z,8R,9S,10E,12S,13S,14S,16R)-9-carbamoyloxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]ethyl-methylamino]ethyl]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[2-[(4E,6Z,8R,9S,10E,12S,13S,14S,16R)-9-carbamoyloxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]ethyl-methylamino]ethyl]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• PubChem CID: 135562672
• Molecular Formula: C61H85N5O16
• Molecular Weight: 1144.37 g/mol
• Exact Mass: 1143.60
• IUPAC Name: [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[2-[(4E,6Z,8R,9S,10E,12S,13S,14S,16R)-9-carbamoyloxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]ethyl-methylamino]ethyl]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• SMILES: CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(CCN(C)CCC3=C4C[C@@H](C)C[C@H](OC)[C@@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@H](OC)/C=C\C=C(/C)C(=O)NC(=CC3=O)C4=O)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
• InChI: InChI=1S/C61H85N5O16/c1-32-24-42-40(46(67)30-44(54(42)71)64-58(73)34(3)16-14-18-48(77-10)56(81-60(62)75)38(7)28-36(5)52(69)50(26-32)79-12)20-22-66(9)23-21-41-43-25-33(2)27-51(80-13)53(70)37(6)29-39(8)57(82-61(63)76)49(78-11)19-15-17-35(4)59(74)65-45(55(43)72)31-47(41)68/h14-19,28-33,36-37,48-53,56-57,69-70H,20-27H2,1-13H3,(H2,62,75)(H2,63,76)(H,64,73)(H,65,74)/b18-14-,19-15-,34-16+,35-17+,38-28+,39-29+/t32-,33-,36+,37+,48-,49+,50+,51+,52+,53-,56+,57+/m1/s1
• InChIKey: CNXVRQUWIAFECH-GDRDLIIBSA-N
• XLogP: 5.33
• TPSA: 311.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1144.37
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[2-[(4E,6Z,8R,9S,10E,12S,13S,14S,16R)-9-carbamoyloxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]ethyl-methylamino]ethyl]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The IUPAC name of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[2-[(4E,6Z,8R,9S,10E,12S,13S,14S,16R)-9-carbamoyloxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]ethyl-methylamino]ethyl]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 135562672) is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[2-[(4E,6Z,8R,9S,10E,12S,13S,14S,16R)-9-carbamoyloxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]ethyl-methylamino]ethyl]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

What is the SMILES notation for [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[2-[(4E,6Z,8R,9S,10E,12S,13S,14S,16R)-9-carbamoyloxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]ethyl-methylamino]ethyl]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The canonical SMILES for [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[2-[(4E,6Z,8R,9S,10E,12S,13S,14S,16R)-9-carbamoyloxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]ethyl-methylamino]ethyl]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(CCN(C)CCC3=C4C[C@@H](C)C[C@H](OC)[C@@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@H](OC)/C=C\C=C(/C)C(=O)NC(=CC3=O)C4=O)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O.

What is the InChIKey of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[2-[(4E,6Z,8R,9S,10E,12S,13S,14S,16R)-9-carbamoyloxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]ethyl-methylamino]ethyl]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The InChIKey is CNXVRQUWIAFECH-GDRDLIIBSA-N. The full InChI is InChI=1S/C61H85N5O16/c1-32-24-42-40(46(67)30-44(54(42)71)64-58(73)34(3)16-14-18-48(77-10)56(81-60(62)75)38(7)28-36(5)52(69)50(26-32)79-12)20-22-66(9)23-21-41-43-25-33(2)27-51(80-13)53(70)37(6)29-39(8)57(82-61(63)76)49(78-11)19-15-17-35(4)59(74)65-45(55(43)72)31-47(41)68/h14-19,28-33,36-37,48-53,56-57,69-70H,20-27H2,1-13H3,(H2,62,75)(H2,63,76)(H,64,73)(H,65,74)/b18-14-,19-15-,34-16+,35-17+,38-28+,39-29+/t32-,33-,36+,37+,48-,49+,50+,51+,52+,53-,56+,57+/m1/s1.

What are the key properties of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[2-[(4E,6Z,8R,9S,10E,12S,13S,14S,16R)-9-carbamoyloxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]ethyl-methylamino]ethyl]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[2-[(4E,6Z,8R,9S,10E,12S,13S,14S,16R)-9-carbamoyloxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]ethyl-methylamino]ethyl]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate has a molecular weight of 1144.37 g/mol, XLogP of 5.33, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[2-[(4E,6Z,8R,9S,10E,12S,13S,14S,16R)-9-carbamoyloxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]ethyl-methylamino]ethyl]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is sourced from PubChem (CID 135562672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).