[(1S,2S,3R,4R,7R,9S,10S,15S)-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-4-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate

C44H55NO13 — CID 90746988

About [(1S,2S,3R,4R,7R,9S,10S,15S)-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-4-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate

[(1S,2S,3R,4R,7R,9S,10S,15S)-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-4-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate (PubChem CID 90746988) has the molecular formula C44H55NO13 and a molecular weight of 805.92 g/mol. Its IUPAC name is [(1S,2S,3R,4R,7R,9S,10S,15S)-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-4-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4R,7R,9S,10S,15S)-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-4-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
• PubChem CID: 90746988
• Molecular Formula: C44H55NO13
• Molecular Weight: 805.92 g/mol
• Exact Mass: 805.37
• IUPAC Name: [(1S,2S,3R,4R,7R,9S,10S,15S)-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-4-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
• SMILES: CC(=O)C[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)C(=O)C3C(C)[C@@H](OC(=O)[C@H](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/C44H55NO13/c1-23(46)20-43-22-55-29(43)19-28(47)42(8)34(43)36(57-37(51)26-17-13-10-14-18-26)44(54)21-27(24(2)30(41(44,6)7)32(48)35(42)50)56-38(52)33(49)31(25-15-11-9-12-16-25)45-39(53)58-40(3,4)5/h9-18,24,27-31,33-34,36,47,49,54H,19-22H2,1-8H3,(H,45,53)/t24?,27-,28-,29+,30?,31-,33+,34-,36-,42+,43+,44+/m0/s1
• InChIKey: JZBAXUDNLQFDRK-VLLHHDOBSA-N
• XLogP: 4.07
• TPSA: 212.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.92
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R,7R,9S,10S,15S)-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-4-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?

The IUPAC name of [(1S,2S,3R,4R,7R,9S,10S,15S)-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-4-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate (CID 90746988) is [(1S,2S,3R,4R,7R,9S,10S,15S)-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-4-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,3R,4R,7R,9S,10S,15S)-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-4-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?

The canonical SMILES for [(1S,2S,3R,4R,7R,9S,10S,15S)-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-4-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate is CC(=O)C[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)C(=O)C3C(C)[C@@H](OC(=O)[C@H](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 [(1S,2S,3R,4R,7R,9S,10S,15S)-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-4-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?

The InChIKey is JZBAXUDNLQFDRK-VLLHHDOBSA-N. The full InChI is InChI=1S/C44H55NO13/c1-23(46)20-43-22-55-29(43)19-28(47)42(8)34(43)36(57-37(51)26-17-13-10-14-18-26)44(54)21-27(24(2)30(41(44,6)7)32(48)35(42)50)56-38(52)33(49)31(25-15-11-9-12-16-25)45-39(53)58-40(3,4)5/h9-18,24,27-31,33-34,36,47,49,54H,19-22H2,1-8H3,(H,45,53)/t24?,27-,28-,29+,30?,31-,33+,34-,36-,42+,43+,44+/m0/s1.

What are the key properties of [(1S,2S,3R,4R,7R,9S,10S,15S)-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-4-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?

[(1S,2S,3R,4R,7R,9S,10S,15S)-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-4-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate has a molecular weight of 805.92 g/mol, XLogP of 4.07, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4R,7R,9S,10S,15S)-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-4-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate is sourced from PubChem (CID 90746988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).