[(2E)-2-[(1R,6S,7R)-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-ylidene]ethyl] acetate

C21H29NO8 — CID 171140874

About [(2E)-2-[(1R,6S,7R)-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-ylidene]ethyl] acetate

[(2E)-2-[(1R,6S,7R)-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-ylidene]ethyl] acetate (PubChem CID 171140874) has the molecular formula C21H29NO8 and a molecular weight of 423.46 g/mol. Its IUPAC name is [(2E)-2-[(1R,6S,7R)-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-ylidene]ethyl] acetate.

Molecular Properties

• Compound Name: [(2E)-2-[(1R,6S,7R)-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-ylidene]ethyl] acetate
• PubChem CID: 171140874
• Molecular Formula: C21H29NO8
• Molecular Weight: 423.46 g/mol
• Exact Mass: 423.19
• IUPAC Name: [(2E)-2-[(1R,6S,7R)-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-ylidene]ethyl] acetate
• SMILES: CC(=O)OC/C=C1\C[C@H](C)[C@@](C)(O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)C2=O
• InChI: InChI=1S/C21H29NO8/c1-13-11-15(7-10-28-14(2)23)19(25)30-17-6-9-22(4)8-5-16(18(17)24)12-29-20(26)21(13,3)27/h5,7,13,17,27H,6,8-12H2,1-4H3/b15-7+,16-5?/t13-,17+,21+/m0/s1
• InChIKey: VSDQPXFTDJVJID-JZNKKRTOSA-N
• XLogP: 0.55
• TPSA: 119.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.46
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[(1R,6S,7R)-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-ylidene]ethyl] acetate?

The IUPAC name of [(2E)-2-[(1R,6S,7R)-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-ylidene]ethyl] acetate (CID 171140874) is [(2E)-2-[(1R,6S,7R)-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-ylidene]ethyl] acetate.

What is the SMILES notation for [(2E)-2-[(1R,6S,7R)-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-ylidene]ethyl] acetate?

The canonical SMILES for [(2E)-2-[(1R,6S,7R)-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-ylidene]ethyl] acetate is CC(=O)OC/C=C1\C[C@H](C)[C@@](C)(O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)C2=O.

What is the InChIKey of [(2E)-2-[(1R,6S,7R)-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-ylidene]ethyl] acetate?

The InChIKey is VSDQPXFTDJVJID-JZNKKRTOSA-N. The full InChI is InChI=1S/C21H29NO8/c1-13-11-15(7-10-28-14(2)23)19(25)30-17-6-9-22(4)8-5-16(18(17)24)12-29-20(26)21(13,3)27/h5,7,13,17,27H,6,8-12H2,1-4H3/b15-7+,16-5?/t13-,17+,21+/m0/s1.

What are the key properties of [(2E)-2-[(1R,6S,7R)-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-ylidene]ethyl] acetate?

[(2E)-2-[(1R,6S,7R)-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-ylidene]ethyl] acetate has a molecular weight of 423.46 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E)-2-[(1R,6S,7R)-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-ylidene]ethyl] acetate is sourced from PubChem (CID 171140874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).