[4-acetyloxy-1,9-dihydroxy-2-[hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C43H55NO14 — CID 123337747

About [4-acetyloxy-1,9-dihydroxy-2-[hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

[4-acetyloxy-1,9-dihydroxy-2-[hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 123337747) has the molecular formula C43H55NO14 and a molecular weight of 809.91 g/mol. Its IUPAC name is [4-acetyloxy-1,9-dihydroxy-2-[hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: [4-acetyloxy-1,9-dihydroxy-2-[hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
• PubChem CID: 123337747
• Molecular Formula: C43H55NO14
• Molecular Weight: 809.91 g/mol
• Exact Mass: 809.36
• IUPAC Name: [4-acetyloxy-1,9-dihydroxy-2-[hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
• SMILES: CC(=O)OC12COC1CC(O)C1(C)C(=O)C(=O)C3C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)CC(O)(C(OC(O)c4ccccc4)C21)C3(C)C
• InChI: InChI=1S/C43H55NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,22,26-30,32-33,35-36,46,48,50,53H,19-21H2,1-8H3,(H,44,52)
• InChIKey: HHKMTDXNUJHIPB-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 224.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.91
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-1,9-dihydroxy-2-[hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?

The IUPAC name of [4-acetyloxy-1,9-dihydroxy-2-[hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 123337747) is [4-acetyloxy-1,9-dihydroxy-2-[hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

What is the SMILES notation for [4-acetyloxy-1,9-dihydroxy-2-[hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?

The canonical SMILES for [4-acetyloxy-1,9-dihydroxy-2-[hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is CC(=O)OC12COC1CC(O)C1(C)C(=O)C(=O)C3C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)CC(O)(C(OC(O)c4ccccc4)C21)C3(C)C.

What is the InChIKey of [4-acetyloxy-1,9-dihydroxy-2-[hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?

The InChIKey is HHKMTDXNUJHIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,22,26-30,32-33,35-36,46,48,50,53H,19-21H2,1-8H3,(H,44,52).

What are the key properties of [4-acetyloxy-1,9-dihydroxy-2-[hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?

[4-acetyloxy-1,9-dihydroxy-2-[hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 809.91 g/mol, XLogP of 3.25, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-acetyloxy-1,9-dihydroxy-2-[hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 123337747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).