[(4Z,6Z,10Z)-13,17-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

C29H40N2O7 — CID 20768767

About [(4Z,6Z,10Z)-13,17-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

[(4Z,6Z,10Z)-13,17-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 20768767) has the molecular formula C29H40N2O7 and a molecular weight of 528.65 g/mol. Its IUPAC name is [(4Z,6Z,10Z)-13,17-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4Z,6Z,10Z)-13,17-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• PubChem CID: 20768767
• Molecular Formula: C29H40N2O7
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.28
• IUPAC Name: [(4Z,6Z,10Z)-13,17-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• SMILES: CC1=C2C(=O)C(=CC1=O)NC(=O)/C(C)=C\C=C/C(C)C(OC(N)=O)/C(C)=C\C(C)C(O)C(C)CC(C)C2O
• InChI: InChI=1S/C29H40N2O7/c1-14-9-8-10-15(2)28(36)31-21-13-22(32)20(7)23(26(21)35)25(34)18(5)11-16(3)24(33)17(4)12-19(6)27(14)38-29(30)37/h8-10,12-14,16-18,24-25,27,33-34H,11H2,1-7H3,(H2,30,37)(H,31,36)/b9-8-,15-10-,19-12-
• InChIKey: WEOJGYSWSNMZAA-NAIDCGFBSA-N
• XLogP: 3.04
• TPSA: 156.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 [(4Z,6Z,10Z)-13,17-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The IUPAC name of [(4Z,6Z,10Z)-13,17-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 20768767) is [(4Z,6Z,10Z)-13,17-dihydroxy-4,8,10,12,14,16,19-heptamethyl-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 [(4Z,6Z,10Z)-13,17-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The canonical SMILES for [(4Z,6Z,10Z)-13,17-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is CC1=C2C(=O)C(=CC1=O)NC(=O)/C(C)=C\C=C/C(C)C(OC(N)=O)/C(C)=C\C(C)C(O)C(C)CC(C)C2O.

What is the InChIKey of [(4Z,6Z,10Z)-13,17-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The InChIKey is WEOJGYSWSNMZAA-NAIDCGFBSA-N. The full InChI is InChI=1S/C29H40N2O7/c1-14-9-8-10-15(2)28(36)31-21-13-22(32)20(7)23(26(21)35)25(34)18(5)11-16(3)24(33)17(4)12-19(6)27(14)38-29(30)37/h8-10,12-14,16-18,24-25,27,33-34H,11H2,1-7H3,(H2,30,37)(H,31,36)/b9-8-,15-10-,19-12-.

What are the key properties of [(4Z,6Z,10Z)-13,17-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

[(4Z,6Z,10Z)-13,17-dihydroxy-4,8,10,12,14,16,19-heptamethyl-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 528.65 g/mol, XLogP of 3.04, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4Z,6Z,10Z)-13,17-dihydroxy-4,8,10,12,14,16,19-heptamethyl-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 20768767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).