[(4Z,10Z)-7,13-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate

C29H42N2O7 — CID 20768770

About [(4Z,10Z)-7,13-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate

[(4Z,10Z)-7,13-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate (PubChem CID 20768770) has the molecular formula C29H42N2O7 and a molecular weight of 530.66 g/mol. Its IUPAC name is [(4Z,10Z)-7,13-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4Z,10Z)-7,13-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate
• PubChem CID: 20768770
• Molecular Formula: C29H42N2O7
• Molecular Weight: 530.66 g/mol
• Exact Mass: 530.30
• IUPAC Name: [(4Z,10Z)-7,13-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate
• SMILES: CC1=C2CC(C)CC(C)C(O)C(C)/C=C(/C)C(OC(N)=O)C(C)C(O)C/C=C(/C)C(=O)NC(=CC1=O)C2=O
• InChI: InChI=1S/C29H42N2O7/c1-14-10-16(3)25(34)17(4)12-18(5)27(38-29(30)37)20(7)23(32)9-8-15(2)28(36)31-22-13-24(33)19(6)21(11-14)26(22)35/h8,12-14,16-17,20,23,25,27,32,34H,9-11H2,1-7H3,(H2,30,37)(H,31,36)/b15-8-,18-12-
• InChIKey: IAUFEUOYYKZOJH-PJUMXBBISA-N
• XLogP: 3.26
• 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	530.66
LogP ≤ 5	3.26
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,10Z)-7,13-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate?

The IUPAC name of [(4Z,10Z)-7,13-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate (CID 20768770) is [(4Z,10Z)-7,13-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate.

What is the SMILES notation for [(4Z,10Z)-7,13-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate?

The canonical SMILES for [(4Z,10Z)-7,13-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate is CC1=C2CC(C)CC(C)C(O)C(C)/C=C(/C)C(OC(N)=O)C(C)C(O)C/C=C(/C)C(=O)NC(=CC1=O)C2=O.

What is the InChIKey of [(4Z,10Z)-7,13-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate?

The InChIKey is IAUFEUOYYKZOJH-PJUMXBBISA-N. The full InChI is InChI=1S/C29H42N2O7/c1-14-10-16(3)25(34)17(4)12-18(5)27(38-29(30)37)20(7)23(32)9-8-15(2)28(36)31-22-13-24(33)19(6)21(11-14)26(22)35/h8,12-14,16-17,20,23,25,27,32,34H,9-11H2,1-7H3,(H2,30,37)(H,31,36)/b15-8-,18-12-.

What are the key properties of [(4Z,10Z)-7,13-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate?

[(4Z,10Z)-7,13-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate has a molecular weight of 530.66 g/mol, XLogP of 3.26, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4Z,10Z)-7,13-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate is sourced from PubChem (CID 20768770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).