[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3R,7S)-5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate

C46H53NO13 — CID 11556903

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3R,7S)-5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3R,7S)-5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate (PubChem CID 11556903) has the molecular formula C46H53NO13 and a molecular weight of 827.92 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3R,7S)-5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3R,7S)-5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate
• PubChem CID: 11556903
• Molecular Formula: C46H53NO13
• Molecular Weight: 827.92 g/mol
• Exact Mass: 827.35
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3R,7S)-5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate
• SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H]4OC(c5ccccc5)=N[C@@]45CC5C(C)C)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
• InChI: InChI=1S/C46H53NO13/c1-23(2)29-20-44(29)38(58-39(47-44)27-15-11-9-12-16-27)41(53)57-30-21-46(54)37(59-40(52)28-17-13-10-14-18-28)35-43(8,31(50)19-32-45(35,22-55-32)60-26(5)49)36(51)34(56-25(4)48)33(24(30)3)42(46,6)7/h9-18,23,29-32,34-35,37-38,50,54H,19-22H2,1-8H3/t29?,30-,31-,32+,34+,35-,37-,38+,43+,44+,45-,46+/m0/s1
• InChIKey: GCVGGNSRAJGLRK-GHLARTKNSA-N
• XLogP: 4.46
• TPSA: 193.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.92
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3R,7S)-5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3R,7S)-5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate (CID 11556903) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3R,7S)-5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3R,7S)-5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3R,7S)-5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate is CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H]4OC(c5ccccc5)=N[C@@]45CC5C(C)C)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3R,7S)-5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate?

The InChIKey is GCVGGNSRAJGLRK-GHLARTKNSA-N. The full InChI is InChI=1S/C46H53NO13/c1-23(2)29-20-44(29)38(58-39(47-44)27-15-11-9-12-16-27)41(53)57-30-21-46(54)37(59-40(52)28-17-13-10-14-18-28)35-43(8,31(50)19-32-45(35,22-55-32)60-26(5)49)36(51)34(56-25(4)48)33(24(30)3)42(46,6)7/h9-18,23,29-32,34-35,37-38,50,54H,19-22H2,1-8H3/t29?,30-,31-,32+,34+,35-,37-,38+,43+,44+,45-,46+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3R,7S)-5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate?

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3R,7S)-5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate has a molecular weight of 827.92 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3R,7S)-5-phenyl-2-propan-2-yl-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate is sourced from PubChem (CID 11556903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).