(9-anilino-2,9-dioxononyl) 4-[2-[[(4E,6Z,8S,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]amino]ethyl]piperazine-1-carboxylate

C50H70N6O12 — CID 148784513

About (9-anilino-2,9-dioxononyl) 4-[2-[[(4E,6Z,8S,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]amino]ethyl]piperazine-1-carboxylate

(9-anilino-2,9-dioxononyl) 4-[2-[[(4E,6Z,8S,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]amino]ethyl]piperazine-1-carboxylate (PubChem CID 148784513) has the molecular formula C50H70N6O12 and a molecular weight of 947.14 g/mol. Its IUPAC name is (9-anilino-2,9-dioxononyl) 4-[2-[[(4E,6Z,8S,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]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: (9-anilino-2,9-dioxononyl) 4-[2-[[(4E,6Z,8S,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]amino]ethyl]piperazine-1-carboxylate
• PubChem CID: 148784513
• Molecular Formula: C50H70N6O12
• Molecular Weight: 947.14 g/mol
• Exact Mass: 946.51
• IUPAC Name: (9-anilino-2,9-dioxononyl) 4-[2-[[(4E,6Z,8S,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]amino]ethyl]piperazine-1-carboxylate
• SMILES: CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN3CCN(C(=O)OCC(=O)CCCCCCC(=O)Nc4ccccc4)CC3)=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/C50H70N6O12/c1-32-27-38-44(52-21-22-55-23-25-56(26-24-55)50(64)67-31-37(57)18-12-7-8-13-20-43(59)53-36-16-10-9-11-17-36)40(58)30-39(46(38)61)54-48(62)33(2)15-14-19-41(65-5)47(68-49(51)63)35(4)29-34(3)45(60)42(28-32)66-6/h9-11,14-17,19,29-30,32,34,41-42,45,47,52,60H,7-8,12-13,18,20-28,31H2,1-6H3,(H2,51,63)(H,53,59)(H,54,62)/b19-14-,33-15+,35-29+/t32-,34+,41+,42+,45+,47+/m1/s1
• InChIKey: OKYSECNQFAFMKV-MIROEQFDSA-N
• XLogP: 4.65
• TPSA: 245.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.14
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (9-anilino-2,9-dioxononyl) 4-[2-[[(4E,6Z,8S,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]amino]ethyl]piperazine-1-carboxylate?

The IUPAC name of (9-anilino-2,9-dioxononyl) 4-[2-[[(4E,6Z,8S,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]amino]ethyl]piperazine-1-carboxylate (CID 148784513) is (9-anilino-2,9-dioxononyl) 4-[2-[[(4E,6Z,8S,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]amino]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for (9-anilino-2,9-dioxononyl) 4-[2-[[(4E,6Z,8S,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]amino]ethyl]piperazine-1-carboxylate?

The canonical SMILES for (9-anilino-2,9-dioxononyl) 4-[2-[[(4E,6Z,8S,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]amino]ethyl]piperazine-1-carboxylate is CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN3CCN(C(=O)OCC(=O)CCCCCCC(=O)Nc4ccccc4)CC3)=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 (9-anilino-2,9-dioxononyl) 4-[2-[[(4E,6Z,8S,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]amino]ethyl]piperazine-1-carboxylate?

The InChIKey is OKYSECNQFAFMKV-MIROEQFDSA-N. The full InChI is InChI=1S/C50H70N6O12/c1-32-27-38-44(52-21-22-55-23-25-56(26-24-55)50(64)67-31-37(57)18-12-7-8-13-20-43(59)53-36-16-10-9-11-17-36)40(58)30-39(46(38)61)54-48(62)33(2)15-14-19-41(65-5)47(68-49(51)63)35(4)29-34(3)45(60)42(28-32)66-6/h9-11,14-17,19,29-30,32,34,41-42,45,47,52,60H,7-8,12-13,18,20-28,31H2,1-6H3,(H2,51,63)(H,53,59)(H,54,62)/b19-14-,33-15+,35-29+/t32-,34+,41+,42+,45+,47+/m1/s1.

What are the key properties of (9-anilino-2,9-dioxononyl) 4-[2-[[(4E,6Z,8S,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]amino]ethyl]piperazine-1-carboxylate?

(9-anilino-2,9-dioxononyl) 4-[2-[[(4E,6Z,8S,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]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 947.14 g/mol, XLogP of 4.65, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (9-anilino-2,9-dioxononyl) 4-[2-[[(4E,6Z,8S,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]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 148784513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).