[(1S,4S,7R,10S,12R,15R)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-5-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylate

C43H57NO17 — CID 158322217

About [(1S,4S,7R,10S,12R,15R)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-5-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylate

[(1S,4S,7R,10S,12R,15R)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-5-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylate (PubChem CID 158322217) has the molecular formula C43H57NO17 and a molecular weight of 859.92 g/mol. Its IUPAC name is [(1S,4S,7R,10S,12R,15R)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-5-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,4S,7R,10S,12R,15R)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-5-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylate
• PubChem CID: 158322217
• Molecular Formula: C43H57NO17
• Molecular Weight: 859.92 g/mol
• Exact Mass: 859.36
• IUPAC Name: [(1S,4S,7R,10S,12R,15R)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-5-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylate
• SMILES: COC(=O)O[C@@]12CO[C@@H]1CC(O)[C@@]1(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@H](OC(=O)C4OC(O)C(C)(C)[C@@H]4NC(=O)OC(C)(C)C)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C
• InChI: InChI=1S/C43H57NO17/c1-20-23(57-34(49)28-30(39(6,7)35(50)58-28)44-36(51)60-38(3,4)5)18-43(53)32(59-33(48)22-15-13-12-14-16-22)29-41(10,31(47)27(56-21(2)45)26(20)40(43,8)9)24(46)17-25-42(29,19-55-25)61-37(52)54-11/h12-16,23-25,27-30,32,35,46,50,53H,17-19H2,1-11H3,(H,44,51)/t23-,24?,25-,27-,28?,29?,30-,32?,35?,41-,42+,43-/m1/s1
• InChIKey: BKYGEMJQZFFZRF-IPOMZPDWSA-N
• XLogP: 3.06
• TPSA: 248.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.92
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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,4S,7R,10S,12R,15R)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-5-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylate?

The IUPAC name of [(1S,4S,7R,10S,12R,15R)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-5-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylate (CID 158322217) is [(1S,4S,7R,10S,12R,15R)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-5-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylate.

What is the SMILES notation for [(1S,4S,7R,10S,12R,15R)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-5-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylate?

The canonical SMILES for [(1S,4S,7R,10S,12R,15R)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-5-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylate is COC(=O)O[C@@]12CO[C@@H]1CC(O)[C@@]1(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@H](OC(=O)C4OC(O)C(C)(C)[C@@H]4NC(=O)OC(C)(C)C)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C.

What is the InChIKey of [(1S,4S,7R,10S,12R,15R)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-5-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylate?

The InChIKey is BKYGEMJQZFFZRF-IPOMZPDWSA-N. The full InChI is InChI=1S/C43H57NO17/c1-20-23(57-34(49)28-30(39(6,7)35(50)58-28)44-36(51)60-38(3,4)5)18-43(53)32(59-33(48)22-15-13-12-14-16-22)29-41(10,31(47)27(56-21(2)45)26(20)40(43,8)9)24(46)17-25-42(29,19-55-25)61-37(52)54-11/h12-16,23-25,27-30,32,35,46,50,53H,17-19H2,1-11H3,(H,44,51)/t23-,24?,25-,27-,28?,29?,30-,32?,35?,41-,42+,43-/m1/s1.

What are the key properties of [(1S,4S,7R,10S,12R,15R)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-5-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylate?

[(1S,4S,7R,10S,12R,15R)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-5-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylate has a molecular weight of 859.92 g/mol, XLogP of 3.06, 7 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,7R,10S,12R,15R)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-5-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylate is sourced from PubChem (CID 158322217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).