[(3R,5S,6R,7S,10R,11S,12Z,14E)-5,11,21-trimethoxy-3,7,15-trimethyl-16,20,22-trioxo-23-oxa-17-azatricyclo[16.3.1.16,9]tricosa-1(21),8,12,14,18-pentaen-10-yl] carbamate

C28H36N2O9 — CID 70854704

About [(3R,5S,6R,7S,10R,11S,12Z,14E)-5,11,21-trimethoxy-3,7,15-trimethyl-16,20,22-trioxo-23-oxa-17-azatricyclo[16.3.1.16,9]tricosa-1(21),8,12,14,18-pentaen-10-yl] carbamate

[(3R,5S,6R,7S,10R,11S,12Z,14E)-5,11,21-trimethoxy-3,7,15-trimethyl-16,20,22-trioxo-23-oxa-17-azatricyclo[16.3.1.16,9]tricosa-1(21),8,12,14,18-pentaen-10-yl] carbamate (PubChem CID 70854704) has the molecular formula C28H36N2O9 and a molecular weight of 544.60 g/mol. Its IUPAC name is [(3R,5S,6R,7S,10R,11S,12Z,14E)-5,11,21-trimethoxy-3,7,15-trimethyl-16,20,22-trioxo-23-oxa-17-azatricyclo[16.3.1.16,9]tricosa-1(21),8,12,14,18-pentaen-10-yl] carbamate.

Molecular Properties

• Compound Name: [(3R,5S,6R,7S,10R,11S,12Z,14E)-5,11,21-trimethoxy-3,7,15-trimethyl-16,20,22-trioxo-23-oxa-17-azatricyclo[16.3.1.16,9]tricosa-1(21),8,12,14,18-pentaen-10-yl] carbamate
• PubChem CID: 70854704
• Molecular Formula: C28H36N2O9
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.24
• IUPAC Name: [(3R,5S,6R,7S,10R,11S,12Z,14E)-5,11,21-trimethoxy-3,7,15-trimethyl-16,20,22-trioxo-23-oxa-17-azatricyclo[16.3.1.16,9]tricosa-1(21),8,12,14,18-pentaen-10-yl] carbamate
• SMILES: COC1=C2C[C@@H](C)C[C@H](OC)[C@@H]3OC(=C[C@@H]3C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
• InChI: InChI=1S/C28H36N2O9/c1-14-10-17-23(32)18(13-19(31)25(17)37-6)30-27(33)15(2)8-7-9-20(35-4)26(39-28(29)34)22-12-16(3)24(38-22)21(11-14)36-5/h7-9,12-14,16,20-21,24,26H,10-11H2,1-6H3,(H2,29,34)(H,30,33)/b9-7-,15-8+/t14-,16+,20+,21+,24-,26-/m1/s1
• InChIKey: KFPGANVVQKEGLU-OGJJEULHSA-N
• XLogP: 2.38
• TPSA: 152.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6R,7S,10R,11S,12Z,14E)-5,11,21-trimethoxy-3,7,15-trimethyl-16,20,22-trioxo-23-oxa-17-azatricyclo[16.3.1.16,9]tricosa-1(21),8,12,14,18-pentaen-10-yl] carbamate?

The IUPAC name of [(3R,5S,6R,7S,10R,11S,12Z,14E)-5,11,21-trimethoxy-3,7,15-trimethyl-16,20,22-trioxo-23-oxa-17-azatricyclo[16.3.1.16,9]tricosa-1(21),8,12,14,18-pentaen-10-yl] carbamate (CID 70854704) is [(3R,5S,6R,7S,10R,11S,12Z,14E)-5,11,21-trimethoxy-3,7,15-trimethyl-16,20,22-trioxo-23-oxa-17-azatricyclo[16.3.1.16,9]tricosa-1(21),8,12,14,18-pentaen-10-yl] carbamate.

What is the SMILES notation for [(3R,5S,6R,7S,10R,11S,12Z,14E)-5,11,21-trimethoxy-3,7,15-trimethyl-16,20,22-trioxo-23-oxa-17-azatricyclo[16.3.1.16,9]tricosa-1(21),8,12,14,18-pentaen-10-yl] carbamate?

The canonical SMILES for [(3R,5S,6R,7S,10R,11S,12Z,14E)-5,11,21-trimethoxy-3,7,15-trimethyl-16,20,22-trioxo-23-oxa-17-azatricyclo[16.3.1.16,9]tricosa-1(21),8,12,14,18-pentaen-10-yl] carbamate is COC1=C2C[C@@H](C)C[C@H](OC)[C@@H]3OC(=C[C@@H]3C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O.

What is the InChIKey of [(3R,5S,6R,7S,10R,11S,12Z,14E)-5,11,21-trimethoxy-3,7,15-trimethyl-16,20,22-trioxo-23-oxa-17-azatricyclo[16.3.1.16,9]tricosa-1(21),8,12,14,18-pentaen-10-yl] carbamate?

The InChIKey is KFPGANVVQKEGLU-OGJJEULHSA-N. The full InChI is InChI=1S/C28H36N2O9/c1-14-10-17-23(32)18(13-19(31)25(17)37-6)30-27(33)15(2)8-7-9-20(35-4)26(39-28(29)34)22-12-16(3)24(38-22)21(11-14)36-5/h7-9,12-14,16,20-21,24,26H,10-11H2,1-6H3,(H2,29,34)(H,30,33)/b9-7-,15-8+/t14-,16+,20+,21+,24-,26-/m1/s1.

What are the key properties of [(3R,5S,6R,7S,10R,11S,12Z,14E)-5,11,21-trimethoxy-3,7,15-trimethyl-16,20,22-trioxo-23-oxa-17-azatricyclo[16.3.1.16,9]tricosa-1(21),8,12,14,18-pentaen-10-yl] carbamate?

[(3R,5S,6R,7S,10R,11S,12Z,14E)-5,11,21-trimethoxy-3,7,15-trimethyl-16,20,22-trioxo-23-oxa-17-azatricyclo[16.3.1.16,9]tricosa-1(21),8,12,14,18-pentaen-10-yl] carbamate has a molecular weight of 544.60 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,6R,7S,10R,11S,12Z,14E)-5,11,21-trimethoxy-3,7,15-trimethyl-16,20,22-trioxo-23-oxa-17-azatricyclo[16.3.1.16,9]tricosa-1(21),8,12,14,18-pentaen-10-yl] carbamate is sourced from PubChem (CID 70854704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).