[(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-2-butanoyloxy-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

C47H59NO15 — CID 90699939

About [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-2-butanoyloxy-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,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-2-butanoyloxy-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 90699939) has the molecular formula C47H59NO15 and a molecular weight of 877.98 g/mol. Its IUPAC name is [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-2-butanoyloxy-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,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-2-butanoyloxy-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: 90699939
• Molecular Formula: C47H59NO15
• Molecular Weight: 877.98 g/mol
• Exact Mass: 877.39
• IUPAC Name: [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-2-butanoyloxy-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: CCCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)C(OC(=O)c3ccccc3)C3[C@](C)(C(=O)C(=O)C(C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C47H59NO15/c1-10-17-32(51)60-36(34(27-18-13-11-14-19-27)48-42(56)63-43(4,5)6)41(55)59-29-23-47(57)39(61-40(54)28-20-15-12-16-21-28)37-45(9,38(53)35(52)33(25(29)2)44(47,7)8)30(50)22-31-46(37,24-58-31)62-26(3)49/h11-16,18-21,25,29-31,33-34,36-37,39,50,57H,10,17,22-24H2,1-9H3,(H,48,56)/t25?,29-,30-,31+,33?,34-,36+,37?,39?,45+,46-,47+/m0/s1
• InChIKey: ACKJFJIMIMIEGD-DQGSCOLRSA-N
• XLogP: 4.75
• TPSA: 227.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.98
LogP ≤ 5	4.75
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': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-2-butanoyloxy-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,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-2-butanoyloxy-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 90699939) is [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-2-butanoyloxy-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,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-2-butanoyloxy-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,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-2-butanoyloxy-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 CCCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)C(OC(=O)c3ccccc3)C3[C@](C)(C(=O)C(=O)C(C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.

What is the InChIKey of [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-2-butanoyloxy-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 ACKJFJIMIMIEGD-DQGSCOLRSA-N. The full InChI is InChI=1S/C47H59NO15/c1-10-17-32(51)60-36(34(27-18-13-11-14-19-27)48-42(56)63-43(4,5)6)41(55)59-29-23-47(57)39(61-40(54)28-20-15-12-16-21-28)37-45(9,38(53)35(52)33(25(29)2)44(47,7)8)30(50)22-31-46(37,24-58-31)62-26(3)49/h11-16,18-21,25,29-31,33-34,36-37,39,50,57H,10,17,22-24H2,1-9H3,(H,48,56)/t25?,29-,30-,31+,33?,34-,36+,37?,39?,45+,46-,47+/m0/s1.

What are the key properties of [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-2-butanoyloxy-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,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-2-butanoyloxy-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 877.98 g/mol, XLogP of 4.75, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-2-butanoyloxy-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 90699939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).