[(2R,3R,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-[(1S)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate

C45H61NO14 — CID 90974324

About [(2R,3R,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-[(1S)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate

[(2R,3R,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-[(1S)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate (PubChem CID 90974324) has the molecular formula C45H61NO14 and a molecular weight of 839.98 g/mol. Its IUPAC name is [(2R,3R,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-[(1S)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-[(1S)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
• PubChem CID: 90974324
• Molecular Formula: C45H61NO14
• Molecular Weight: 839.98 g/mol
• Exact Mass: 839.41
• IUPAC Name: [(2R,3R,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-[(1S)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
• SMILES: CCC(=O)OC1=C2C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@H]3CC3(C)C)CC([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)C2(C)C
• InChI: InChI=1S/C45H61NO14/c1-12-30(49)57-35-31-22(2)27(56-39(53)33(50)32(26-20-42(26,7)8)46-40(54)60-41(4,5)6)18-25(43(31,9)10)34(58-38(52)24-16-14-13-15-17-24)36-44(11,37(35)51)28(48)19-29-45(36,21-55-29)59-23(3)47/h13-17,22,25-29,32-34,36,48,50H,12,18-21H2,1-11H3,(H,46,54)/t22?,25?,26-,27+,28+,29-,32+,33-,34-,36+,44-,45+/m1/s1
• InChIKey: GGKWHTJPHCSFKK-UGVLDETCSA-N
• XLogP: 4.98
• TPSA: 210.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.98
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-[(1S)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate (CID 90974324) is [(2R,3R,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-[(1S)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate.

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

The canonical SMILES for [(2R,3R,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-[(1S)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate is CCC(=O)OC1=C2C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@H]3CC3(C)C)CC([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)C2(C)C.

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

The InChIKey is GGKWHTJPHCSFKK-UGVLDETCSA-N. The full InChI is InChI=1S/C45H61NO14/c1-12-30(49)57-35-31-22(2)27(56-39(53)33(50)32(26-20-42(26,7)8)46-40(54)60-41(4,5)6)18-25(43(31,9)10)34(58-38(52)24-16-14-13-15-17-24)36-44(11,37(35)51)28(48)19-29-45(36,21-55-29)59-23(3)47/h13-17,22,25-29,32-34,36,48,50H,12,18-21H2,1-11H3,(H,46,54)/t22?,25?,26-,27+,28+,29-,32+,33-,34-,36+,44-,45+/m1/s1.

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

[(2R,3R,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-[(1S)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate has a molecular weight of 839.98 g/mol, XLogP of 4.98, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-[(1S)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate is sourced from PubChem (CID 90974324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).