[(1S,2S,4S,7R,9S,10S,12R,15R)-12-acetyloxy-1,9-dihydroxy-15-[(2R,3R)-2-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] cyclohexanecarboxylate

C43H65NO16 — CID 140513571

About [(1S,2S,4S,7R,9S,10S,12R,15R)-12-acetyloxy-1,9-dihydroxy-15-[(2R,3R)-2-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] cyclohexanecarboxylate

[(1S,2S,4S,7R,9S,10S,12R,15R)-12-acetyloxy-1,9-dihydroxy-15-[(2R,3R)-2-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] cyclohexanecarboxylate (PubChem CID 140513571) has the molecular formula C43H65NO16 and a molecular weight of 851.98 g/mol. Its IUPAC name is [(1S,2S,4S,7R,9S,10S,12R,15R)-12-acetyloxy-1,9-dihydroxy-15-[(2R,3R)-2-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] cyclohexanecarboxylate.

Molecular Properties

• Compound Name: [(1S,2S,4S,7R,9S,10S,12R,15R)-12-acetyloxy-1,9-dihydroxy-15-[(2R,3R)-2-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] cyclohexanecarboxylate
• PubChem CID: 140513571
• Molecular Formula: C43H65NO16
• Molecular Weight: 851.98 g/mol
• Exact Mass: 851.43
• IUPAC Name: [(1S,2S,4S,7R,9S,10S,12R,15R)-12-acetyloxy-1,9-dihydroxy-15-[(2R,3R)-2-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] cyclohexanecarboxylate
• SMILES: COC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@H](OC(=O)[C@H](O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)C[C@@](O)(C(OC(=O)C4CCCCC4)C12)C3(C)C
• InChI: InChI=1S/C43H65NO16/c1-21-24(57-35(50)28(47)31(38(3,4)5)44-36(51)59-39(6,7)8)19-43(53)33(58-34(49)23-16-14-13-15-17-23)30-41(11,32(48)29(56-22(2)45)27(21)40(43,9)10)25(46)18-26-42(30,20-55-26)60-37(52)54-12/h23-26,28-31,33,46-47,53H,13-20H2,1-12H3,(H,44,51)/t24-,25+,26-,28-,29-,30?,31+,33?,41-,42+,43-/m1/s1
• InChIKey: OTJOVEDTZPRSNT-ZCYSHEKXSA-N
• XLogP: 3.99
• TPSA: 239.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.98
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,7R,9S,10S,12R,15R)-12-acetyloxy-1,9-dihydroxy-15-[(2R,3R)-2-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] cyclohexanecarboxylate?

The IUPAC name of [(1S,2S,4S,7R,9S,10S,12R,15R)-12-acetyloxy-1,9-dihydroxy-15-[(2R,3R)-2-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] cyclohexanecarboxylate (CID 140513571) is [(1S,2S,4S,7R,9S,10S,12R,15R)-12-acetyloxy-1,9-dihydroxy-15-[(2R,3R)-2-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] cyclohexanecarboxylate.

What is the SMILES notation for [(1S,2S,4S,7R,9S,10S,12R,15R)-12-acetyloxy-1,9-dihydroxy-15-[(2R,3R)-2-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] cyclohexanecarboxylate?

The canonical SMILES for [(1S,2S,4S,7R,9S,10S,12R,15R)-12-acetyloxy-1,9-dihydroxy-15-[(2R,3R)-2-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] cyclohexanecarboxylate is COC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@H](OC(=O)[C@H](O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)C[C@@](O)(C(OC(=O)C4CCCCC4)C12)C3(C)C.

What is the InChIKey of [(1S,2S,4S,7R,9S,10S,12R,15R)-12-acetyloxy-1,9-dihydroxy-15-[(2R,3R)-2-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] cyclohexanecarboxylate?

The InChIKey is OTJOVEDTZPRSNT-ZCYSHEKXSA-N. The full InChI is InChI=1S/C43H65NO16/c1-21-24(57-35(50)28(47)31(38(3,4)5)44-36(51)59-39(6,7)8)19-43(53)33(58-34(49)23-16-14-13-15-17-23)30-41(11,32(48)29(56-22(2)45)27(21)40(43,9)10)25(46)18-26-42(30,20-55-26)60-37(52)54-12/h23-26,28-31,33,46-47,53H,13-20H2,1-12H3,(H,44,51)/t24-,25+,26-,28-,29-,30?,31+,33?,41-,42+,43-/m1/s1.

What are the key properties of [(1S,2S,4S,7R,9S,10S,12R,15R)-12-acetyloxy-1,9-dihydroxy-15-[(2R,3R)-2-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] cyclohexanecarboxylate?

[(1S,2S,4S,7R,9S,10S,12R,15R)-12-acetyloxy-1,9-dihydroxy-15-[(2R,3R)-2-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] cyclohexanecarboxylate has a molecular weight of 851.98 g/mol, XLogP of 3.99, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,7R,9S,10S,12R,15R)-12-acetyloxy-1,9-dihydroxy-15-[(2R,3R)-2-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] cyclohexanecarboxylate is sourced from PubChem (CID 140513571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).