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

C56H66N2O19 — CID 91233793

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

[(1S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[2-[3-(phenylmethoxycarbonylamino)propanoyloxy]acetyl]oxypropanoyl]oxy-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate (PubChem CID 91233793) has the molecular formula C56H66N2O19 and a molecular weight of 1071.14 g/mol. Its IUPAC name is [(1S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[2-[3-(phenylmethoxycarbonylamino)propanoyloxy]acetyl]oxypropanoyl]oxy-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[2-[3-(phenylmethoxycarbonylamino)propanoyloxy]acetyl]oxypropanoyl]oxy-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
• PubChem CID: 91233793
• Molecular Formula: C56H66N2O19
• Molecular Weight: 1071.14 g/mol
• Exact Mass: 1070.43
• IUPAC Name: [(1S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[2-[3-(phenylmethoxycarbonylamino)propanoyloxy]acetyl]oxypropanoyl]oxy-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)COC(=O)CCNC(=O)OCc4ccccc4)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)(C(OC(=O)c4ccccc4)[C@H]21)C3(C)C
• InChI: InChI=1S/C56H66N2O19/c1-31-36(27-56(69)47(75-48(65)35-22-16-11-17-23-35)45-54(8,46(64)43(63)41(31)53(56,6)7)37(60)26-38-55(45,30-72-38)76-32(2)59)73-49(66)44(42(34-20-14-10-15-21-34)58-51(68)77-52(3,4)5)74-40(62)29-70-39(61)24-25-57-50(67)71-28-33-18-12-9-13-19-33/h9-23,31,36-38,41-42,44-45,47,60,69H,24-30H2,1-8H3,(H,57,67)(H,58,68)/t31?,36-,37-,38+,41?,42-,44+,45-,47?,54+,55-,56+/m0/s1
• InChIKey: CUMWYSWAWTYAIU-OOPCGAOYSA-N
• XLogP: 4.81
• TPSA: 291.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1071.14
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[2-[3-(phenylmethoxycarbonylamino)propanoyloxy]acetyl]oxypropanoyl]oxy-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?

The IUPAC name of [(1S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[2-[3-(phenylmethoxycarbonylamino)propanoyloxy]acetyl]oxypropanoyl]oxy-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate (CID 91233793) is [(1S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[2-[3-(phenylmethoxycarbonylamino)propanoyloxy]acetyl]oxypropanoyl]oxy-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate.

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

The canonical SMILES for [(1S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[2-[3-(phenylmethoxycarbonylamino)propanoyloxy]acetyl]oxypropanoyl]oxy-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)COC(=O)CCNC(=O)OCc4ccccc4)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)(C(OC(=O)c4ccccc4)[C@H]21)C3(C)C.

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

The InChIKey is CUMWYSWAWTYAIU-OOPCGAOYSA-N. The full InChI is InChI=1S/C56H66N2O19/c1-31-36(27-56(69)47(75-48(65)35-22-16-11-17-23-35)45-54(8,46(64)43(63)41(31)53(56,6)7)37(60)26-38-55(45,30-72-38)76-32(2)59)73-49(66)44(42(34-20-14-10-15-21-34)58-51(68)77-52(3,4)5)74-40(62)29-70-39(61)24-25-57-50(67)71-28-33-18-12-9-13-19-33/h9-23,31,36-38,41-42,44-45,47,60,69H,24-30H2,1-8H3,(H,57,67)(H,58,68)/t31?,36-,37-,38+,41?,42-,44+,45-,47?,54+,55-,56+/m0/s1.

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

[(1S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[2-[3-(phenylmethoxycarbonylamino)propanoyloxy]acetyl]oxypropanoyl]oxy-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate has a molecular weight of 1071.14 g/mol, XLogP of 4.81, 16 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[2-[3-(phenylmethoxycarbonylamino)propanoyloxy]acetyl]oxypropanoyl]oxy-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate is sourced from PubChem (CID 91233793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).