[(2S,3R)-1-[[(1R,2R,3S,4R,9R,10R,11R,12S,13S,15R)-4-acetyloxy-1,9,11,12-tetrahydroxy-2-[hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] 3-oxocyclopentane-1-carboxylate

C49H65NO16 — CID 90227358

About [(2S,3R)-1-[[(1R,2R,3S,4R,9R,10R,11R,12S,13S,15R)-4-acetyloxy-1,9,11,12-tetrahydroxy-2-[hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] 3-oxocyclopentane-1-carboxylate

[(2S,3R)-1-[[(1R,2R,3S,4R,9R,10R,11R,12S,13S,15R)-4-acetyloxy-1,9,11,12-tetrahydroxy-2-[hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] 3-oxocyclopentane-1-carboxylate (PubChem CID 90227358) has the molecular formula C49H65NO16 and a molecular weight of 924.05 g/mol. Its IUPAC name is [(2S,3R)-1-[[(1R,2R,3S,4R,9R,10R,11R,12S,13S,15R)-4-acetyloxy-1,9,11,12-tetrahydroxy-2-[hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] 3-oxocyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: [(2S,3R)-1-[[(1R,2R,3S,4R,9R,10R,11R,12S,13S,15R)-4-acetyloxy-1,9,11,12-tetrahydroxy-2-[hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] 3-oxocyclopentane-1-carboxylate
• PubChem CID: 90227358
• Molecular Formula: C49H65NO16
• Molecular Weight: 924.05 g/mol
• Exact Mass: 923.43
• IUPAC Name: [(2S,3R)-1-[[(1R,2R,3S,4R,9R,10R,11R,12S,13S,15R)-4-acetyloxy-1,9,11,12-tetrahydroxy-2-[hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] 3-oxocyclopentane-1-carboxylate
• SMILES: CC(=O)O[C@]12COC1C[C@@H](O)[C@@]1(C)[C@H]2[C@@H](OC(O)c2ccccc2)[C@@]2(O)C[C@@H](OC(=O)[C@@H](OC(=O)C3CCC(=O)C3)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)[C@H]([C@H](O)[C@@H]1O)C2(C)C
• InChI: InChI=1S/C49H65NO16/c1-25-31(62-43(58)37(63-42(57)29-19-20-30(52)21-29)35(27-15-11-9-12-16-27)50-44(59)66-45(3,4)5)23-49(60)40(64-41(56)28-17-13-10-14-18-28)38-47(8,39(55)36(54)34(25)46(49,6)7)32(53)22-33-48(38,24-61-33)65-26(2)51/h9-18,25,29,31-41,53-56,60H,19-24H2,1-8H3,(H,50,59)/t25?,29?,31-,32-,33?,34-,35-,36+,37+,38-,39+,40-,41?,47+,48-,49+/m1/s1
• InChIKey: GXWRLERMPKNTHF-CVQUOPOJSA-N
• XLogP: 3.76
• TPSA: 253.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.05
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-[[(1R,2R,3S,4R,9R,10R,11R,12S,13S,15R)-4-acetyloxy-1,9,11,12-tetrahydroxy-2-[hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] 3-oxocyclopentane-1-carboxylate?

The IUPAC name of [(2S,3R)-1-[[(1R,2R,3S,4R,9R,10R,11R,12S,13S,15R)-4-acetyloxy-1,9,11,12-tetrahydroxy-2-[hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] 3-oxocyclopentane-1-carboxylate (CID 90227358) is [(2S,3R)-1-[[(1R,2R,3S,4R,9R,10R,11R,12S,13S,15R)-4-acetyloxy-1,9,11,12-tetrahydroxy-2-[hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] 3-oxocyclopentane-1-carboxylate.

What is the SMILES notation for [(2S,3R)-1-[[(1R,2R,3S,4R,9R,10R,11R,12S,13S,15R)-4-acetyloxy-1,9,11,12-tetrahydroxy-2-[hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] 3-oxocyclopentane-1-carboxylate?

The canonical SMILES for [(2S,3R)-1-[[(1R,2R,3S,4R,9R,10R,11R,12S,13S,15R)-4-acetyloxy-1,9,11,12-tetrahydroxy-2-[hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] 3-oxocyclopentane-1-carboxylate is CC(=O)O[C@]12COC1C[C@@H](O)[C@@]1(C)[C@H]2[C@@H](OC(O)c2ccccc2)[C@@]2(O)C[C@@H](OC(=O)[C@@H](OC(=O)C3CCC(=O)C3)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)[C@H]([C@H](O)[C@@H]1O)C2(C)C.

What is the InChIKey of [(2S,3R)-1-[[(1R,2R,3S,4R,9R,10R,11R,12S,13S,15R)-4-acetyloxy-1,9,11,12-tetrahydroxy-2-[hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] 3-oxocyclopentane-1-carboxylate?

The InChIKey is GXWRLERMPKNTHF-CVQUOPOJSA-N. The full InChI is InChI=1S/C49H65NO16/c1-25-31(62-43(58)37(63-42(57)29-19-20-30(52)21-29)35(27-15-11-9-12-16-27)50-44(59)66-45(3,4)5)23-49(60)40(64-41(56)28-17-13-10-14-18-28)38-47(8,39(55)36(54)34(25)46(49,6)7)32(53)22-33-48(38,24-61-33)65-26(2)51/h9-18,25,29,31-41,53-56,60H,19-24H2,1-8H3,(H,50,59)/t25?,29?,31-,32-,33?,34-,35-,36+,37+,38-,39+,40-,41?,47+,48-,49+/m1/s1.

What are the key properties of [(2S,3R)-1-[[(1R,2R,3S,4R,9R,10R,11R,12S,13S,15R)-4-acetyloxy-1,9,11,12-tetrahydroxy-2-[hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] 3-oxocyclopentane-1-carboxylate?

[(2S,3R)-1-[[(1R,2R,3S,4R,9R,10R,11R,12S,13S,15R)-4-acetyloxy-1,9,11,12-tetrahydroxy-2-[hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] 3-oxocyclopentane-1-carboxylate has a molecular weight of 924.05 g/mol, XLogP of 3.76, 11 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-1-[[(1R,2R,3S,4R,9R,10R,11R,12S,13S,15R)-4-acetyloxy-1,9,11,12-tetrahydroxy-2-[hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] 3-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 90227358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).