[(4E,6Z,10E,13R)-13-hydroxy-8,14-dimethoxy-4,10,16-trimethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

C30H41N3O8 — CID 89040252

About [(4E,6Z,10E,13R)-13-hydroxy-8,14-dimethoxy-4,10,16-trimethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

[(4E,6Z,10E,13R)-13-hydroxy-8,14-dimethoxy-4,10,16-trimethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 89040252) has the molecular formula C30H41N3O8 and a molecular weight of 571.67 g/mol. Its IUPAC name is [(4E,6Z,10E,13R)-13-hydroxy-8,14-dimethoxy-4,10,16-trimethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4E,6Z,10E,13R)-13-hydroxy-8,14-dimethoxy-4,10,16-trimethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• PubChem CID: 89040252
• Molecular Formula: C30H41N3O8
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.29
• IUPAC Name: [(4E,6Z,10E,13R)-13-hydroxy-8,14-dimethoxy-4,10,16-trimethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• SMILES: C=CCNC1=C2CC(C)CC(OC)[C@H](O)C/C=C(\C)C(OC(N)=O)C(OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
• InChI: InChI=1S/C30H41N3O8/c1-7-13-32-26-20-14-17(2)15-25(40-6)22(34)12-11-18(3)28(41-30(31)38)24(39-5)10-8-9-19(4)29(37)33-21(27(20)36)16-23(26)35/h7-11,16-17,22,24-25,28,32,34H,1,12-15H2,2-6H3,(H2,31,38)(H,33,37)/b10-8-,18-11+,19-9+/t17?,22-,24?,25?,28?/m1/s1
• InChIKey: LHFLCQOYGYLCKW-XAPBZWSWSA-N
• XLogP: 2.29
• TPSA: 166.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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,10E,13R)-13-hydroxy-8,14-dimethoxy-4,10,16-trimethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The IUPAC name of [(4E,6Z,10E,13R)-13-hydroxy-8,14-dimethoxy-4,10,16-trimethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 89040252) is [(4E,6Z,10E,13R)-13-hydroxy-8,14-dimethoxy-4,10,16-trimethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

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

The canonical SMILES for [(4E,6Z,10E,13R)-13-hydroxy-8,14-dimethoxy-4,10,16-trimethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is C=CCNC1=C2CC(C)CC(OC)[C@H](O)C/C=C(\C)C(OC(N)=O)C(OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O.

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

The InChIKey is LHFLCQOYGYLCKW-XAPBZWSWSA-N. The full InChI is InChI=1S/C30H41N3O8/c1-7-13-32-26-20-14-17(2)15-25(40-6)22(34)12-11-18(3)28(41-30(31)38)24(39-5)10-8-9-19(4)29(37)33-21(27(20)36)16-23(26)35/h7-11,16-17,22,24-25,28,32,34H,1,12-15H2,2-6H3,(H2,31,38)(H,33,37)/b10-8-,18-11+,19-9+/t17?,22-,24?,25?,28?/m1/s1.

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

[(4E,6Z,10E,13R)-13-hydroxy-8,14-dimethoxy-4,10,16-trimethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate has a molecular weight of 571.67 g/mol, XLogP of 2.29, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,10E,13R)-13-hydroxy-8,14-dimethoxy-4,10,16-trimethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is sourced from PubChem (CID 89040252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).