[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[[1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-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

C44H58N4O11 — CID 77107768

About [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[[1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-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)-13-hydroxy-19-[[1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-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 77107768) has the molecular formula C44H58N4O11 and a molecular weight of 818.97 g/mol. Its IUPAC name is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[[1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-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)-13-hydroxy-19-[[1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-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: 77107768
• Molecular Formula: C44H58N4O11
• Molecular Weight: 818.97 g/mol
• Exact Mass: 818.41
• IUPAC Name: [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[[1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-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: COc1cc(/C=C/C(=O)N2CCC(CNC3=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)CC2)ccc1O
• InChI: InChI=1S/C44H58N4O11/c1-25-19-31-39(46-24-30-15-17-48(18-16-30)38(51)14-12-29-11-13-33(49)36(22-29)57-6)34(50)23-32(41(31)53)47-43(54)26(2)9-8-10-35(56-5)42(59-44(45)55)28(4)21-27(3)40(52)37(20-25)58-7/h8-14,21-23,25,27,30,35,37,40,42,46,49,52H,15-20,24H2,1-7H3,(H2,45,55)(H,47,54)/b10-8-,14-12+,26-9+,28-21+/t25-,27+,35+,37+,40-,42+/m1/s1
• InChIKey: NDHXDKJEFFHULS-VPNDUYSUSA-N
• XLogP: 4.02
• TPSA: 216.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.97
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[[1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-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)-13-hydroxy-19-[[1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-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 77107768) is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[[1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-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)-13-hydroxy-19-[[1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-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)-13-hydroxy-19-[[1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-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 COc1cc(/C=C/C(=O)N2CCC(CNC3=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)CC2)ccc1O.

What is the InChIKey of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[[1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-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 NDHXDKJEFFHULS-VPNDUYSUSA-N. The full InChI is InChI=1S/C44H58N4O11/c1-25-19-31-39(46-24-30-15-17-48(18-16-30)38(51)14-12-29-11-13-33(49)36(22-29)57-6)34(50)23-32(41(31)53)47-43(54)26(2)9-8-10-35(56-5)42(59-44(45)55)28(4)21-27(3)40(52)37(20-25)58-7/h8-14,21-23,25,27,30,35,37,40,42,46,49,52H,15-20,24H2,1-7H3,(H2,45,55)(H,47,54)/b10-8-,14-12+,26-9+,28-21+/t25-,27+,35+,37+,40-,42+/m1/s1.

What are the key properties of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[[1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-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)-13-hydroxy-19-[[1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-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 818.97 g/mol, XLogP of 4.02, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-19-[[1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-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 77107768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).