(3S,4R)-5-[[(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-4-hydroxy-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid

C44H59NO18 — CID 58875412

About (3S,4R)-5-[[(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-4-hydroxy-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid

(3S,4R)-5-[[(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-4-hydroxy-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid (PubChem CID 58875412) has the molecular formula C44H59NO18 and a molecular weight of 889.94 g/mol. Its IUPAC name is (3S,4R)-5-[[(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-4-hydroxy-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (3S,4R)-5-[[(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-4-hydroxy-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
• PubChem CID: 58875412
• Molecular Formula: C44H59NO18
• Molecular Weight: 889.94 g/mol
• Exact Mass: 889.37
• IUPAC Name: (3S,4R)-5-[[(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-4-hydroxy-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
• 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@@](C)(OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C(=O)O)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C
• InChI: InChI=1S/C44H59NO18/c1-21-26-28(59-22(2)46)31(49)42(11)24(47)18-25-43(20-58-25,63-37(55)57-12)29(42)32(60-33(50)23-16-14-13-15-17-23)44(56,40(26,8)9)19-41(21,10)61-34(51)27(48)30(39(6,7)35(52)53)45-36(54)62-38(3,4)5/h13-17,24-25,27-30,32,47-48,56H,18-20H2,1-12H3,(H,45,54)(H,52,53)/t24-,25+,27+,28+,29?,30+,32?,41-,42+,43-,44+/m0/s1
• InChIKey: PDWGZHKFDADGPL-YXOMBIIWSA-N
• XLogP: 3.18
• TPSA: 277.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.94
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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 (3S,4R)-5-[[(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-4-hydroxy-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?

The IUPAC name of (3S,4R)-5-[[(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-4-hydroxy-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid (CID 58875412) is (3S,4R)-5-[[(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-4-hydroxy-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid.

What is the SMILES notation for (3S,4R)-5-[[(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-4-hydroxy-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?

The canonical SMILES for (3S,4R)-5-[[(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-4-hydroxy-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid 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@@](C)(OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C(=O)O)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C.

What is the InChIKey of (3S,4R)-5-[[(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-4-hydroxy-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?

The InChIKey is PDWGZHKFDADGPL-YXOMBIIWSA-N. The full InChI is InChI=1S/C44H59NO18/c1-21-26-28(59-22(2)46)31(49)42(11)24(47)18-25-43(20-58-25,63-37(55)57-12)29(42)32(60-33(50)23-16-14-13-15-17-23)44(56,40(26,8)9)19-41(21,10)61-34(51)27(48)30(39(6,7)35(52)53)45-36(54)62-38(3,4)5/h13-17,24-25,27-30,32,47-48,56H,18-20H2,1-12H3,(H,45,54)(H,52,53)/t24-,25+,27+,28+,29?,30+,32?,41-,42+,43-,44+/m0/s1.

What are the key properties of (3S,4R)-5-[[(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-4-hydroxy-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?

(3S,4R)-5-[[(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-4-hydroxy-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid has a molecular weight of 889.94 g/mol, XLogP of 3.18, 10 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-5-[[(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-4-hydroxy-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid is sourced from PubChem (CID 58875412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).