[(2S,5R,7S,9S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-18-phenylmethoxy-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C46H65NO14 — CID 168736550

About [(2S,5R,7S,9S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-18-phenylmethoxy-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

[(2S,5R,7S,9S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-18-phenylmethoxy-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 168736550) has the molecular formula C46H65NO14 and a molecular weight of 856.02 g/mol. Its IUPAC name is [(2S,5R,7S,9S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-18-phenylmethoxy-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

• Compound Name: [(2S,5R,7S,9S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-18-phenylmethoxy-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• PubChem CID: 168736550
• Molecular Formula: C46H65NO14
• Molecular Weight: 856.02 g/mol
• Exact Mass: 855.44
• IUPAC Name: [(2S,5R,7S,9S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-18-phenylmethoxy-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• SMILES: C=C[C@H]1O[C@H]2C[C@H]3OC[C@@]3(OC(C)=O)C3C(OCc4ccccc4)[C@]4(C(C)(C)O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C4[C@H](OC(C)=O)[C@H](O1)[C@@]32C
• InChI: InChI=1S/C46H65NO14/c1-13-33-58-31-20-32-46(23-55-32,60-27(6)49)37-39(54-22-28-17-15-14-16-18-28)45(43(10,11)53)21-30(25(4)34(45)36(56-26(5)48)38(59-33)44(31,37)12)57-40(51)35(50)29(19-24(2)3)47-41(52)61-42(7,8)9/h13-18,24,29-33,35-39,50,53H,1,19-23H2,2-12H3,(H,47,52)/t29-,30-,31-,32+,33-,35+,36-,37?,38-,39?,44+,45-,46-/m0/s1
• InChIKey: HTFKAAMUOUCAER-OJAAKZHNSA-N
• XLogP: 5.23
• TPSA: 194.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.02
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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 [(2S,5R,7S,9S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-18-phenylmethoxy-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The IUPAC name of [(2S,5R,7S,9S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-18-phenylmethoxy-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 168736550) is [(2S,5R,7S,9S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-18-phenylmethoxy-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

What is the SMILES notation for [(2S,5R,7S,9S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-18-phenylmethoxy-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The canonical SMILES for [(2S,5R,7S,9S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-18-phenylmethoxy-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is C=C[C@H]1O[C@H]2C[C@H]3OC[C@@]3(OC(C)=O)C3C(OCc4ccccc4)[C@]4(C(C)(C)O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C4[C@H](OC(C)=O)[C@H](O1)[C@@]32C.

What is the InChIKey of [(2S,5R,7S,9S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-18-phenylmethoxy-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The InChIKey is HTFKAAMUOUCAER-OJAAKZHNSA-N. The full InChI is InChI=1S/C46H65NO14/c1-13-33-58-31-20-32-46(23-55-32,60-27(6)49)37-39(54-22-28-17-15-14-16-18-28)45(43(10,11)53)21-30(25(4)34(45)36(56-26(5)48)38(59-33)44(31,37)12)57-40(51)35(50)29(19-24(2)3)47-41(52)61-42(7,8)9/h13-18,24,29-33,35-39,50,53H,1,19-23H2,2-12H3,(H,47,52)/t29-,30-,31-,32+,33-,35+,36-,37?,38-,39?,44+,45-,46-/m0/s1.

What are the key properties of [(2S,5R,7S,9S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-18-phenylmethoxy-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

[(2S,5R,7S,9S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-18-phenylmethoxy-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 856.02 g/mol, XLogP of 5.23, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R,7S,9S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-18-phenylmethoxy-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 168736550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).