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

C33H49N3O8 — CID 58115460

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

[(4E,6Z,8R,9R,10E,12S,13R,14R,16S)-13-hydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-19-[4-(methylamino)butyl]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 58115460) has the molecular formula C33H49N3O8 and a molecular weight of 615.77 g/mol. Its IUPAC name is [(4E,6Z,8R,9R,10E,12S,13R,14R,16S)-13-hydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-19-[4-(methylamino)butyl]-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,8R,9R,10E,12S,13R,14R,16S)-13-hydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-19-[4-(methylamino)butyl]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• PubChem CID: 58115460
• Molecular Formula: C33H49N3O8
• Molecular Weight: 615.77 g/mol
• Exact Mass: 615.35
• IUPAC Name: [(4E,6Z,8R,9R,10E,12S,13R,14R,16S)-13-hydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-19-[4-(methylamino)butyl]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• SMILES: CNCCCCC1=C2C[C@@H](C)C[C@H](CO)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](CO)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
• InChI: InChI=1S/C33H49N3O8/c1-19-13-24(18-38)29(40)21(3)15-22(4)31(44-33(34)43)23(17-37)10-8-9-20(2)32(42)36-27-16-28(39)25(11-6-7-12-35-5)26(14-19)30(27)41/h8-10,15-16,19,21,23-24,29,31,35,37-38,40H,6-7,11-14,17-18H2,1-5H3,(H2,34,43)(H,36,42)/b10-8-,20-9+,22-15+/t19-,21-,23+,24+,29+,31-/m0/s1
• InChIKey: BRUZDPOZRFAUIY-IXZWSWHASA-N
• XLogP: 2.38
• TPSA: 188.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.77
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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 [(4E,6Z,8R,9R,10E,12S,13R,14R,16S)-13-hydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-19-[4-(methylamino)butyl]-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,8R,9R,10E,12S,13R,14R,16S)-13-hydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-19-[4-(methylamino)butyl]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 58115460) is [(4E,6Z,8R,9R,10E,12S,13R,14R,16S)-13-hydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-19-[4-(methylamino)butyl]-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,8R,9R,10E,12S,13R,14R,16S)-13-hydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-19-[4-(methylamino)butyl]-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,8R,9R,10E,12S,13R,14R,16S)-13-hydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-19-[4-(methylamino)butyl]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is CNCCCCC1=C2C[C@@H](C)C[C@H](CO)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](CO)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O.

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

The InChIKey is BRUZDPOZRFAUIY-IXZWSWHASA-N. The full InChI is InChI=1S/C33H49N3O8/c1-19-13-24(18-38)29(40)21(3)15-22(4)31(44-33(34)43)23(17-37)10-8-9-20(2)32(42)36-27-16-28(39)25(11-6-7-12-35-5)26(14-19)30(27)41/h8-10,15-16,19,21,23-24,29,31,35,37-38,40H,6-7,11-14,17-18H2,1-5H3,(H2,34,43)(H,36,42)/b10-8-,20-9+,22-15+/t19-,21-,23+,24+,29+,31-/m0/s1.

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

[(4E,6Z,8R,9R,10E,12S,13R,14R,16S)-13-hydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-19-[4-(methylamino)butyl]-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 615.77 g/mol, XLogP of 2.38, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8R,9R,10E,12S,13R,14R,16S)-13-hydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-19-[4-(methylamino)butyl]-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 58115460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).