[(1S,4S,7R,9S,10S)-4-acetyloxy-15-[2-(5-bromopentanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate

C48H60BrNO15 — CID 123998892

About [(1S,4S,7R,9S,10S)-4-acetyloxy-15-[2-(5-bromopentanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate

[(1S,4S,7R,9S,10S)-4-acetyloxy-15-[2-(5-bromopentanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate (PubChem CID 123998892) has the molecular formula C48H60BrNO15 and a molecular weight of 970.90 g/mol. Its IUPAC name is [(1S,4S,7R,9S,10S)-4-acetyloxy-15-[2-(5-bromopentanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,4S,7R,9S,10S)-4-acetyloxy-15-[2-(5-bromopentanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
• PubChem CID: 123998892
• Molecular Formula: C48H60BrNO15
• Molecular Weight: 970.90 g/mol
• Exact Mass: 969.31
• IUPAC Name: [(1S,4S,7R,9S,10S)-4-acetyloxy-15-[2-(5-bromopentanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
• SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)C(=O)C3C(C)C(OC(=O)C(OC(=O)CCCCBr)C(NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C
• InChI: InChI=1S/C48H60BrNO15/c1-26-30(61-42(57)37(62-33(53)21-15-16-22-49)35(28-17-11-9-12-18-28)50-43(58)65-44(3,4)5)24-48(59)40(63-41(56)29-19-13-10-14-20-29)38-46(8,39(55)36(54)34(26)45(48,6)7)31(52)23-32-47(38,25-60-32)64-27(2)51/h9-14,17-20,26,30-32,34-35,37-38,40,52,59H,15-16,21-25H2,1-8H3,(H,50,58)/t26?,30?,31-,32+,34?,35?,37?,38?,40?,46+,47-,48+/m0/s1
• InChIKey: WTMQNANIQPAPED-OPDGTKTCSA-N
• XLogP: 5.52
• TPSA: 227.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.90
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,7R,9S,10S)-4-acetyloxy-15-[2-(5-bromopentanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?

The IUPAC name of [(1S,4S,7R,9S,10S)-4-acetyloxy-15-[2-(5-bromopentanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate (CID 123998892) is [(1S,4S,7R,9S,10S)-4-acetyloxy-15-[2-(5-bromopentanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate.

What is the SMILES notation for [(1S,4S,7R,9S,10S)-4-acetyloxy-15-[2-(5-bromopentanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?

The canonical SMILES for [(1S,4S,7R,9S,10S)-4-acetyloxy-15-[2-(5-bromopentanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)C(=O)C3C(C)C(OC(=O)C(OC(=O)CCCCBr)C(NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C.

What is the InChIKey of [(1S,4S,7R,9S,10S)-4-acetyloxy-15-[2-(5-bromopentanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?

The InChIKey is WTMQNANIQPAPED-OPDGTKTCSA-N. The full InChI is InChI=1S/C48H60BrNO15/c1-26-30(61-42(57)37(62-33(53)21-15-16-22-49)35(28-17-11-9-12-18-28)50-43(58)65-44(3,4)5)24-48(59)40(63-41(56)29-19-13-10-14-20-29)38-46(8,39(55)36(54)34(26)45(48,6)7)31(52)23-32-47(38,25-60-32)64-27(2)51/h9-14,17-20,26,30-32,34-35,37-38,40,52,59H,15-16,21-25H2,1-8H3,(H,50,58)/t26?,30?,31-,32+,34?,35?,37?,38?,40?,46+,47-,48+/m0/s1.

What are the key properties of [(1S,4S,7R,9S,10S)-4-acetyloxy-15-[2-(5-bromopentanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?

[(1S,4S,7R,9S,10S)-4-acetyloxy-15-[2-(5-bromopentanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate has a molecular weight of 970.90 g/mol, XLogP of 5.52, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,7R,9S,10S)-4-acetyloxy-15-[2-(5-bromopentanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate is sourced from PubChem (CID 123998892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).