[(2S,5R,7S,14R,16S,17S,18S)-2-acetyloxy-16-hydroxy-14-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-13,18,19,19-tetramethyl-11-oxo-4-oxa-8,9-diazapentacyclo[8.7.1.112,16.02,5.07,18]nonadeca-9,12-dien-17-yl] benzoate

C41H55N3O12 — CID 10350290

About [(2S,5R,7S,14R,16S,17S,18S)-2-acetyloxy-16-hydroxy-14-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-13,18,19,19-tetramethyl-11-oxo-4-oxa-8,9-diazapentacyclo[8.7.1.112,16.02,5.07,18]nonadeca-9,12-dien-17-yl] benzoate

[(2S,5R,7S,14R,16S,17S,18S)-2-acetyloxy-16-hydroxy-14-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-13,18,19,19-tetramethyl-11-oxo-4-oxa-8,9-diazapentacyclo[8.7.1.112,16.02,5.07,18]nonadeca-9,12-dien-17-yl] benzoate (PubChem CID 10350290) has the molecular formula C41H55N3O12 and a molecular weight of 781.90 g/mol. Its IUPAC name is [(2S,5R,7S,14R,16S,17S,18S)-2-acetyloxy-16-hydroxy-14-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-13,18,19,19-tetramethyl-11-oxo-4-oxa-8,9-diazapentacyclo[8.7.1.112,16.02,5.07,18]nonadeca-9,12-dien-17-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,5R,7S,14R,16S,17S,18S)-2-acetyloxy-16-hydroxy-14-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-13,18,19,19-tetramethyl-11-oxo-4-oxa-8,9-diazapentacyclo[8.7.1.112,16.02,5.07,18]nonadeca-9,12-dien-17-yl] benzoate
• PubChem CID: 10350290
• Molecular Formula: C41H55N3O12
• Molecular Weight: 781.90 g/mol
• Exact Mass: 781.38
• IUPAC Name: [(2S,5R,7S,14R,16S,17S,18S)-2-acetyloxy-16-hydroxy-14-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-13,18,19,19-tetramethyl-11-oxo-4-oxa-8,9-diazapentacyclo[8.7.1.112,16.02,5.07,18]nonadeca-9,12-dien-17-yl] benzoate
• SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@@H]1NN=C3C(=O)C4=C(C)[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@@](O)(C(OC(=O)c5ccccc5)C2[C@]31C)C4(C)C
• InChI: InChI=1S/C41H55N3O12/c1-20(2)16-24(42-36(50)56-37(5,6)7)29(46)35(49)53-25-18-41(51)33(54-34(48)23-14-12-11-13-15-23)31-39(10)26(17-27-40(31,19-52-27)55-22(4)45)43-44-32(39)30(47)28(21(25)3)38(41,8)9/h11-15,20,24-27,29,31,33,43,46,51H,16-19H2,1-10H3,(H,42,50)/t24-,25+,26-,27+,29+,31?,33?,39+,40-,41+/m0/s1
• InChIKey: TXUWWEAQHNLEQP-HCYJTHTHSA-N
• XLogP: 3.54
• TPSA: 208.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.90
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	4
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 [(2S,5R,7S,14R,16S,17S,18S)-2-acetyloxy-16-hydroxy-14-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-13,18,19,19-tetramethyl-11-oxo-4-oxa-8,9-diazapentacyclo[8.7.1.112,16.02,5.07,18]nonadeca-9,12-dien-17-yl] benzoate?

The IUPAC name of [(2S,5R,7S,14R,16S,17S,18S)-2-acetyloxy-16-hydroxy-14-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-13,18,19,19-tetramethyl-11-oxo-4-oxa-8,9-diazapentacyclo[8.7.1.112,16.02,5.07,18]nonadeca-9,12-dien-17-yl] benzoate (CID 10350290) is [(2S,5R,7S,14R,16S,17S,18S)-2-acetyloxy-16-hydroxy-14-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-13,18,19,19-tetramethyl-11-oxo-4-oxa-8,9-diazapentacyclo[8.7.1.112,16.02,5.07,18]nonadeca-9,12-dien-17-yl] benzoate.

What is the SMILES notation for [(2S,5R,7S,14R,16S,17S,18S)-2-acetyloxy-16-hydroxy-14-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-13,18,19,19-tetramethyl-11-oxo-4-oxa-8,9-diazapentacyclo[8.7.1.112,16.02,5.07,18]nonadeca-9,12-dien-17-yl] benzoate?

The canonical SMILES for [(2S,5R,7S,14R,16S,17S,18S)-2-acetyloxy-16-hydroxy-14-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-13,18,19,19-tetramethyl-11-oxo-4-oxa-8,9-diazapentacyclo[8.7.1.112,16.02,5.07,18]nonadeca-9,12-dien-17-yl] benzoate is CC(=O)O[C@@]12CO[C@@H]1C[C@@H]1NN=C3C(=O)C4=C(C)[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@@](O)(C(OC(=O)c5ccccc5)C2[C@]31C)C4(C)C.

What is the InChIKey of [(2S,5R,7S,14R,16S,17S,18S)-2-acetyloxy-16-hydroxy-14-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-13,18,19,19-tetramethyl-11-oxo-4-oxa-8,9-diazapentacyclo[8.7.1.112,16.02,5.07,18]nonadeca-9,12-dien-17-yl] benzoate?

The InChIKey is TXUWWEAQHNLEQP-HCYJTHTHSA-N. The full InChI is InChI=1S/C41H55N3O12/c1-20(2)16-24(42-36(50)56-37(5,6)7)29(46)35(49)53-25-18-41(51)33(54-34(48)23-14-12-11-13-15-23)31-39(10)26(17-27-40(31,19-52-27)55-22(4)45)43-44-32(39)30(47)28(21(25)3)38(41,8)9/h11-15,20,24-27,29,31,33,43,46,51H,16-19H2,1-10H3,(H,42,50)/t24-,25+,26-,27+,29+,31?,33?,39+,40-,41+/m0/s1.

What are the key properties of [(2S,5R,7S,14R,16S,17S,18S)-2-acetyloxy-16-hydroxy-14-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-13,18,19,19-tetramethyl-11-oxo-4-oxa-8,9-diazapentacyclo[8.7.1.112,16.02,5.07,18]nonadeca-9,12-dien-17-yl] benzoate?

[(2S,5R,7S,14R,16S,17S,18S)-2-acetyloxy-16-hydroxy-14-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-13,18,19,19-tetramethyl-11-oxo-4-oxa-8,9-diazapentacyclo[8.7.1.112,16.02,5.07,18]nonadeca-9,12-dien-17-yl] benzoate has a molecular weight of 781.90 g/mol, XLogP of 3.54, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R,7S,14R,16S,17S,18S)-2-acetyloxy-16-hydroxy-14-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-13,18,19,19-tetramethyl-11-oxo-4-oxa-8,9-diazapentacyclo[8.7.1.112,16.02,5.07,18]nonadeca-9,12-dien-17-yl] benzoate is sourced from PubChem (CID 10350290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).