[(1S,2S,4R,8R,9S,10Z,12R)-11-(acetamidomethyl)-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] N-phenylcarbamate

C30H40N2O5 — CID 10791765

About [(1S,2S,4R,8R,9S,10Z,12R)-11-(acetamidomethyl)-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] N-phenylcarbamate

[(1S,2S,4R,8R,9S,10Z,12R)-11-(acetamidomethyl)-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] N-phenylcarbamate (PubChem CID 10791765) has the molecular formula C30H40N2O5 and a molecular weight of 508.66 g/mol. Its IUPAC name is [(1S,2S,4R,8R,9S,10Z,12R)-11-(acetamidomethyl)-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] N-phenylcarbamate.

Molecular Properties

• Compound Name: [(1S,2S,4R,8R,9S,10Z,12R)-11-(acetamidomethyl)-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] N-phenylcarbamate
• PubChem CID: 10791765
• Molecular Formula: C30H40N2O5
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.29
• IUPAC Name: [(1S,2S,4R,8R,9S,10Z,12R)-11-(acetamidomethyl)-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] N-phenylcarbamate
• SMILES: CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)Nc1ccccc1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CNC(C)=O
• InChI: InChI=1S/C30H40N2O5/c1-19(2)24-13-12-20(3)25-17-27(36-28(34)32-23-10-8-7-9-11-23)29(5)14-15-30(35-6,37-29)22(16-26(24)25)18-31-21(4)33/h7-12,14-16,19,24-27H,13,17-18H2,1-6H3,(H,31,33)(H,32,34)/b22-16-/t24-,25+,26-,27+,29+,30-/m1/s1
• InChIKey: QWCCCQUKORHANX-HKASVQARSA-N
• XLogP: 5.61
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,8R,9S,10Z,12R)-11-(acetamidomethyl)-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] N-phenylcarbamate?

The IUPAC name of [(1S,2S,4R,8R,9S,10Z,12R)-11-(acetamidomethyl)-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] N-phenylcarbamate (CID 10791765) is [(1S,2S,4R,8R,9S,10Z,12R)-11-(acetamidomethyl)-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] N-phenylcarbamate.

What is the SMILES notation for [(1S,2S,4R,8R,9S,10Z,12R)-11-(acetamidomethyl)-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] N-phenylcarbamate?

The canonical SMILES for [(1S,2S,4R,8R,9S,10Z,12R)-11-(acetamidomethyl)-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] N-phenylcarbamate is CO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)Nc1ccccc1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CNC(C)=O.

What is the InChIKey of [(1S,2S,4R,8R,9S,10Z,12R)-11-(acetamidomethyl)-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] N-phenylcarbamate?

The InChIKey is QWCCCQUKORHANX-HKASVQARSA-N. The full InChI is InChI=1S/C30H40N2O5/c1-19(2)24-13-12-20(3)25-17-27(36-28(34)32-23-10-8-7-9-11-23)29(5)14-15-30(35-6,37-29)22(16-26(24)25)18-31-21(4)33/h7-12,14-16,19,24-27H,13,17-18H2,1-6H3,(H,31,33)(H,32,34)/b22-16-/t24-,25+,26-,27+,29+,30-/m1/s1.

What are the key properties of [(1S,2S,4R,8R,9S,10Z,12R)-11-(acetamidomethyl)-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] N-phenylcarbamate?

[(1S,2S,4R,8R,9S,10Z,12R)-11-(acetamidomethyl)-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] N-phenylcarbamate has a molecular weight of 508.66 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4R,8R,9S,10Z,12R)-11-(acetamidomethyl)-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] N-phenylcarbamate is sourced from PubChem (CID 10791765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).