[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-[1-(dimethylamino)ethoxy]-1,15-dihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C34H47NO10 — CID 122607031

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-[1-(dimethylamino)ethoxy]-1,15-dihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-[1-(dimethylamino)ethoxy]-1,15-dihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 122607031) has the molecular formula C34H47NO10 and a molecular weight of 629.75 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-[1-(dimethylamino)ethoxy]-1,15-dihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-[1-(dimethylamino)ethoxy]-1,15-dihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 122607031
• Molecular Formula: C34H47NO10
• Molecular Weight: 629.75 g/mol
• Exact Mass: 629.32
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-[1-(dimethylamino)ethoxy]-1,15-dihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C([C@@H](OC(C)N(C)C)C(=O)[C@]12C)C3(C)C
• InChI: InChI=1S/C34H47NO10/c1-18-22(37)16-34(40)29(44-30(39)21-13-11-10-12-14-21)27-32(6,23(41-9)15-24-33(27,17-42-24)45-20(3)36)28(38)26(25(18)31(34,4)5)43-19(2)35(7)8/h10-14,19,22-24,26-27,29,37,40H,15-17H2,1-9H3/t19?,22-,23-,24+,26+,27-,29-,32+,33-,34+/m0/s1
• InChIKey: YIWIGYJNCPJUAN-CHPFOXIFSA-N
• XLogP: 2.67
• TPSA: 141.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.75
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-[1-(dimethylamino)ethoxy]-1,15-dihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-[1-(dimethylamino)ethoxy]-1,15-dihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 122607031) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-[1-(dimethylamino)ethoxy]-1,15-dihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-[1-(dimethylamino)ethoxy]-1,15-dihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-[1-(dimethylamino)ethoxy]-1,15-dihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C([C@@H](OC(C)N(C)C)C(=O)[C@]12C)C3(C)C.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-[1-(dimethylamino)ethoxy]-1,15-dihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is YIWIGYJNCPJUAN-CHPFOXIFSA-N. The full InChI is InChI=1S/C34H47NO10/c1-18-22(37)16-34(40)29(44-30(39)21-13-11-10-12-14-21)27-32(6,23(41-9)15-24-33(27,17-42-24)45-20(3)36)28(38)26(25(18)31(34,4)5)43-19(2)35(7)8/h10-14,19,22-24,26-27,29,37,40H,15-17H2,1-9H3/t19?,22-,23-,24+,26+,27-,29-,32+,33-,34+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-[1-(dimethylamino)ethoxy]-1,15-dihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-[1-(dimethylamino)ethoxy]-1,15-dihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 629.75 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-[1-(dimethylamino)ethoxy]-1,15-dihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 122607031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).