[(4E,6Z,9S,10E,14R,16R)-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

C30H41N3O7 — CID 126499516

About [(4E,6Z,9S,10E,14R,16R)-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,9S,10E,14R,16R)-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 126499516) has the molecular formula C30H41N3O7 and a molecular weight of 555.67 g/mol. Its IUPAC name is [(4E,6Z,9S,10E,14R,16R)-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,9S,10E,14R,16R)-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: 126499516
• Molecular Formula: C30H41N3O7
• Molecular Weight: 555.67 g/mol
• Exact Mass: 555.29
• IUPAC Name: [(4E,6Z,9S,10E,14R,16R)-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=C2C[C@@H](C)C[C@H](OC)CC/C=C(\C)[C@H](OC(N)=O)C(OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
• InChI: InChI=1S/C30H41N3O7/c1-7-14-32-26-22-16-18(2)15-21(38-5)12-8-10-19(3)28(40-30(31)37)25(39-6)13-9-11-20(4)29(36)33-23(27(22)35)17-24(26)34/h7,9-11,13,17-18,21,25,28,32H,1,8,12,14-16H2,2-6H3,(H2,31,37)(H,33,36)/b13-9-,19-10+,20-11+/t18-,21+,25?,28-/m0/s1
• InChIKey: NCDHTJPBMSZOOI-JGDOXNSISA-N
• XLogP: 3.32
• TPSA: 146.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.67
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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,9S,10E,14R,16R)-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,9S,10E,14R,16R)-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 126499516) is [(4E,6Z,9S,10E,14R,16R)-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,9S,10E,14R,16R)-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,9S,10E,14R,16R)-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=C2C[C@@H](C)C[C@H](OC)CC/C=C(\C)[C@H](OC(N)=O)C(OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O.

What is the InChIKey of [(4E,6Z,9S,10E,14R,16R)-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 NCDHTJPBMSZOOI-JGDOXNSISA-N. The full InChI is InChI=1S/C30H41N3O7/c1-7-14-32-26-22-16-18(2)15-21(38-5)12-8-10-19(3)28(40-30(31)37)25(39-6)13-9-11-20(4)29(36)33-23(27(22)35)17-24(26)34/h7,9-11,13,17-18,21,25,28,32H,1,8,12,14-16H2,2-6H3,(H2,31,37)(H,33,36)/b13-9-,19-10+,20-11+/t18-,21+,25?,28-/m0/s1.

What are the key properties of [(4E,6Z,9S,10E,14R,16R)-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,9S,10E,14R,16R)-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 555.67 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,9S,10E,14R,16R)-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 126499516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).