[(1S,2S,3S,4S,7S,9S,10S,15R)-4-acetyloxy-15-[(2R,3S)-2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoyloxy]-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

C51H62N2O17 — CID 123261026

About [(1S,2S,3S,4S,7S,9S,10S,15R)-4-acetyloxy-15-[(2R,3S)-2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoyloxy]-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,3S,4S,7S,9S,10S,15R)-4-acetyloxy-15-[(2R,3S)-2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoyloxy]-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 123261026) has the molecular formula C51H62N2O17 and a molecular weight of 975.05 g/mol. Its IUPAC name is [(1S,2S,3S,4S,7S,9S,10S,15R)-4-acetyloxy-15-[(2R,3S)-2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoyloxy]-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,3S,4S,7S,9S,10S,15R)-4-acetyloxy-15-[(2R,3S)-2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoyloxy]-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: 123261026
• Molecular Formula: C51H62N2O17
• Molecular Weight: 975.05 g/mol
• Exact Mass: 974.40
• IUPAC Name: [(1S,2S,3S,4S,7S,9S,10S,15R)-4-acetyloxy-15-[(2R,3S)-2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoyloxy]-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@H](OC(=O)[C@H](OC(=O)CCn4c(O)cc(C)c4O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]21)C3(C)C
• InChI: InChI=1S/C51H62N2O17/c1-26-22-34(56)53(43(26)60)21-20-35(57)67-39(37(29-16-12-10-13-17-29)52-46(63)70-47(4,5)6)45(62)66-31-24-51(64)42(68-44(61)30-18-14-11-15-19-30)40-49(9,41(59)38(58)36(27(31)2)48(51,7)8)32(55)23-33-50(40,25-65-33)69-28(3)54/h10-19,22,27,31-33,36-37,39-40,42,55-56,60,64H,20-21,23-25H2,1-9H3,(H,52,63)/t27?,31-,32+,33+,36?,37+,39-,40-,42+,49-,50+,51-/m1/s1
• InChIKey: IIUVSHNQQBJHRP-PKGPUYPLSA-N
• XLogP: 4.57
• TPSA: 272.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.05
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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,3S,4S,7S,9S,10S,15R)-4-acetyloxy-15-[(2R,3S)-2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoyloxy]-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,3S,4S,7S,9S,10S,15R)-4-acetyloxy-15-[(2R,3S)-2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoyloxy]-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 123261026) is [(1S,2S,3S,4S,7S,9S,10S,15R)-4-acetyloxy-15-[(2R,3S)-2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoyloxy]-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,3S,4S,7S,9S,10S,15R)-4-acetyloxy-15-[(2R,3S)-2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoyloxy]-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,3S,4S,7S,9S,10S,15R)-4-acetyloxy-15-[(2R,3S)-2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoyloxy]-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@H](OC(=O)[C@H](OC(=O)CCn4c(O)cc(C)c4O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]21)C3(C)C.

What is the InChIKey of [(1S,2S,3S,4S,7S,9S,10S,15R)-4-acetyloxy-15-[(2R,3S)-2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoyloxy]-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 IIUVSHNQQBJHRP-PKGPUYPLSA-N. The full InChI is InChI=1S/C51H62N2O17/c1-26-22-34(56)53(43(26)60)21-20-35(57)67-39(37(29-16-12-10-13-17-29)52-46(63)70-47(4,5)6)45(62)66-31-24-51(64)42(68-44(61)30-18-14-11-15-19-30)40-49(9,41(59)38(58)36(27(31)2)48(51,7)8)32(55)23-33-50(40,25-65-33)69-28(3)54/h10-19,22,27,31-33,36-37,39-40,42,55-56,60,64H,20-21,23-25H2,1-9H3,(H,52,63)/t27?,31-,32+,33+,36?,37+,39-,40-,42+,49-,50+,51-/m1/s1.

What are the key properties of [(1S,2S,3S,4S,7S,9S,10S,15R)-4-acetyloxy-15-[(2R,3S)-2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoyloxy]-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,3S,4S,7S,9S,10S,15R)-4-acetyloxy-15-[(2R,3S)-2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoyloxy]-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 975.05 g/mol, XLogP of 4.57, 12 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3S,4S,7S,9S,10S,15R)-4-acetyloxy-15-[(2R,3S)-2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoyloxy]-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 123261026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).