2-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,14S,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-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]oxy-2-oxoethyl]sulfanylacetic acid

C47H59NO17S — CID 90227310

About 2-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,14S,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-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]oxy-2-oxoethyl]sulfanylacetic acid

2-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,14S,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-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]oxy-2-oxoethyl]sulfanylacetic acid (PubChem CID 90227310) has the molecular formula C47H59NO17S and a molecular weight of 942.05 g/mol. Its IUPAC name is 2-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,14S,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-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]oxy-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

• Compound Name: 2-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,14S,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-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]oxy-2-oxoethyl]sulfanylacetic acid
• PubChem CID: 90227310
• Molecular Formula: C47H59NO17S
• Molecular Weight: 942.05 g/mol
• Exact Mass: 941.35
• IUPAC Name: 2-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,14S,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-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]oxy-2-oxoethyl]sulfanylacetic acid
• SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3[C@H](C)[C@@H](OC(=O)[C@H](OC(=O)CSCC(=O)O)[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/C47H59NO17S/c1-24-28(61-41(57)36(62-32(53)22-66-21-31(51)52)34(26-15-11-9-12-16-26)48-42(58)65-43(3,4)5)20-47(59)39(63-40(56)27-17-13-10-14-18-27)37-45(8,38(55)35(54)33(24)44(47,6)7)29(50)19-30-46(37,23-60-30)64-25(2)49/h9-18,24,28-30,33-37,39,50,54,59H,19-23H2,1-8H3,(H,48,58)(H,51,52)/t24-,28+,29+,30-,33?,34+,35-,36-,37+,39+,45-,46+,47-/m1/s1
• InChIKey: IHTRSPYHBUOEQZ-RWDARKQZSA-N
• XLogP: 3.56
• TPSA: 267.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.05
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,14S,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-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]oxy-2-oxoethyl]sulfanylacetic acid?

The IUPAC name of 2-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,14S,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-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]oxy-2-oxoethyl]sulfanylacetic acid (CID 90227310) is 2-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,14S,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-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]oxy-2-oxoethyl]sulfanylacetic acid.

What is the SMILES notation for 2-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,14S,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-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]oxy-2-oxoethyl]sulfanylacetic acid?

The canonical SMILES for 2-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,14S,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-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]oxy-2-oxoethyl]sulfanylacetic acid is CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3[C@H](C)[C@@H](OC(=O)[C@H](OC(=O)CSCC(=O)O)[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 2-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,14S,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-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]oxy-2-oxoethyl]sulfanylacetic acid?

The InChIKey is IHTRSPYHBUOEQZ-RWDARKQZSA-N. The full InChI is InChI=1S/C47H59NO17S/c1-24-28(61-41(57)36(62-32(53)22-66-21-31(51)52)34(26-15-11-9-12-16-26)48-42(58)65-43(3,4)5)20-47(59)39(63-40(56)27-17-13-10-14-18-27)37-45(8,38(55)35(54)33(24)44(47,6)7)29(50)19-30-46(37,23-60-30)64-25(2)49/h9-18,24,28-30,33-37,39,50,54,59H,19-23H2,1-8H3,(H,48,58)(H,51,52)/t24-,28+,29+,30-,33?,34+,35-,36-,37+,39+,45-,46+,47-/m1/s1.

What are the key properties of 2-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,14S,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-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]oxy-2-oxoethyl]sulfanylacetic acid?

2-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,14S,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-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]oxy-2-oxoethyl]sulfanylacetic acid has a molecular weight of 942.05 g/mol, XLogP of 3.56, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,14S,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-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]oxy-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 90227310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).