[(4E,6Z,8S,9S,10E,12S,13S,16S)-19-[2-(dimethylamino)ethylamino]-13,20,22-trihydroxy-8-methoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate

C31H48N4O7 — CID 70904307

About [(4E,6Z,8S,9S,10E,12S,13S,16S)-19-[2-(dimethylamino)ethylamino]-13,20,22-trihydroxy-8-methoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate

[(4E,6Z,8S,9S,10E,12S,13S,16S)-19-[2-(dimethylamino)ethylamino]-13,20,22-trihydroxy-8-methoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate (PubChem CID 70904307) has the molecular formula C31H48N4O7 and a molecular weight of 588.75 g/mol. Its IUPAC name is [(4E,6Z,8S,9S,10E,12S,13S,16S)-19-[2-(dimethylamino)ethylamino]-13,20,22-trihydroxy-8-methoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4E,6Z,8S,9S,10E,12S,13S,16S)-19-[2-(dimethylamino)ethylamino]-13,20,22-trihydroxy-8-methoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
• PubChem CID: 70904307
• Molecular Formula: C31H48N4O7
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.35
• IUPAC Name: [(4E,6Z,8S,9S,10E,12S,13S,16S)-19-[2-(dimethylamino)ethylamino]-13,20,22-trihydroxy-8-methoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
• SMILES: CO[C@H]1/C=C\C=C(/C)C(=O)Nc2cc(O)c(NCCN(C)C)c(c2O)C[C@@H](C)CC[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O
• InChI: InChI=1S/C31H48N4O7/c1-18-11-12-24(36)20(3)16-21(4)29(42-31(32)40)26(41-7)10-8-9-19(2)30(39)34-23-17-25(37)27(22(15-18)28(23)38)33-13-14-35(5)6/h8-10,16-18,20,24,26,29,33,36-38H,11-15H2,1-7H3,(H2,32,40)(H,34,39)/b10-8-,19-9+,21-16+/t18-,20-,24-,26-,29-/m0/s1
• InChIKey: ZZRBAKZTKLOAQA-YZLXVCAPSA-N
• XLogP: 3.91
• TPSA: 166.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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,13S,16S)-19-[2-(dimethylamino)ethylamino]-13,20,22-trihydroxy-8-methoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?

The IUPAC name of [(4E,6Z,8S,9S,10E,12S,13S,16S)-19-[2-(dimethylamino)ethylamino]-13,20,22-trihydroxy-8-methoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate (CID 70904307) is [(4E,6Z,8S,9S,10E,12S,13S,16S)-19-[2-(dimethylamino)ethylamino]-13,20,22-trihydroxy-8-methoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate.

What is the SMILES notation for [(4E,6Z,8S,9S,10E,12S,13S,16S)-19-[2-(dimethylamino)ethylamino]-13,20,22-trihydroxy-8-methoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?

The canonical SMILES for [(4E,6Z,8S,9S,10E,12S,13S,16S)-19-[2-(dimethylamino)ethylamino]-13,20,22-trihydroxy-8-methoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate is CO[C@H]1/C=C\C=C(/C)C(=O)Nc2cc(O)c(NCCN(C)C)c(c2O)C[C@@H](C)CC[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O.

What is the InChIKey of [(4E,6Z,8S,9S,10E,12S,13S,16S)-19-[2-(dimethylamino)ethylamino]-13,20,22-trihydroxy-8-methoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?

The InChIKey is ZZRBAKZTKLOAQA-YZLXVCAPSA-N. The full InChI is InChI=1S/C31H48N4O7/c1-18-11-12-24(36)20(3)16-21(4)29(42-31(32)40)26(41-7)10-8-9-19(2)30(39)34-23-17-25(37)27(22(15-18)28(23)38)33-13-14-35(5)6/h8-10,16-18,20,24,26,29,33,36-38H,11-15H2,1-7H3,(H2,32,40)(H,34,39)/b10-8-,19-9+,21-16+/t18-,20-,24-,26-,29-/m0/s1.

What are the key properties of [(4E,6Z,8S,9S,10E,12S,13S,16S)-19-[2-(dimethylamino)ethylamino]-13,20,22-trihydroxy-8-methoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?

[(4E,6Z,8S,9S,10E,12S,13S,16S)-19-[2-(dimethylamino)ethylamino]-13,20,22-trihydroxy-8-methoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate has a molecular weight of 588.75 g/mol, XLogP of 3.91, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8S,9S,10E,12S,13S,16S)-19-[2-(dimethylamino)ethylamino]-13,20,22-trihydroxy-8-methoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate is sourced from PubChem (CID 70904307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).