[(1R,5R,7S,11R,12S,15S,18S,19S)-2,12-diacetyloxy-9-ethenyl-15-[(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate

C46H63NO15 — CID 174163705

About [(1R,5R,7S,11R,12S,15S,18S,19S)-2,12-diacetyloxy-9-ethenyl-15-[(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate

[(1R,5R,7S,11R,12S,15S,18S,19S)-2,12-diacetyloxy-9-ethenyl-15-[(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate (PubChem CID 174163705) has the molecular formula C46H63NO15 and a molecular weight of 870.00 g/mol. Its IUPAC name is [(1R,5R,7S,11R,12S,15S,18S,19S)-2,12-diacetyloxy-9-ethenyl-15-[(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate.

Molecular Properties

• Compound Name: [(1R,5R,7S,11R,12S,15S,18S,19S)-2,12-diacetyloxy-9-ethenyl-15-[(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate
• PubChem CID: 174163705
• Molecular Formula: C46H63NO15
• Molecular Weight: 870.00 g/mol
• Exact Mass: 869.42
• IUPAC Name: [(1R,5R,7S,11R,12S,15S,18S,19S)-2,12-diacetyloxy-9-ethenyl-15-[(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate
• SMILES: C=CC1O[C@H]2C[C@H]3OCC3(OC(C)=O)[C@H]3[C@H](OC(=O)c4ccccc4)C4(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@]23C
• InChI: InChI=1S/C46H63NO15/c1-13-32-58-30-20-31-46(22-55-31,61-26(6)49)36-38(60-39(51)27-17-15-14-16-18-27)45(43(10,11)54)21-29(24(4)33(45)35(56-25(5)48)37(59-32)44(30,36)12)57-40(52)34(50)28(19-23(2)3)47-41(53)62-42(7,8)9/h13-18,23,28-32,34-38,50,54H,1,19-22H2,2-12H3,(H,47,53)/t28-,29-,30-,31+,32?,34-,35-,36-,37-,38-,44+,45?,46?/m0/s1
• InChIKey: QWDCZAXBXXOBOH-LZQSOFCMSA-N
• XLogP: 4.87
• TPSA: 211.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.00
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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 [(1R,5R,7S,11R,12S,15S,18S,19S)-2,12-diacetyloxy-9-ethenyl-15-[(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate?

The IUPAC name of [(1R,5R,7S,11R,12S,15S,18S,19S)-2,12-diacetyloxy-9-ethenyl-15-[(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate (CID 174163705) is [(1R,5R,7S,11R,12S,15S,18S,19S)-2,12-diacetyloxy-9-ethenyl-15-[(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate.

What is the SMILES notation for [(1R,5R,7S,11R,12S,15S,18S,19S)-2,12-diacetyloxy-9-ethenyl-15-[(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate?

The canonical SMILES for [(1R,5R,7S,11R,12S,15S,18S,19S)-2,12-diacetyloxy-9-ethenyl-15-[(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate is C=CC1O[C@H]2C[C@H]3OCC3(OC(C)=O)[C@H]3[C@H](OC(=O)c4ccccc4)C4(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@]23C.

What is the InChIKey of [(1R,5R,7S,11R,12S,15S,18S,19S)-2,12-diacetyloxy-9-ethenyl-15-[(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate?

The InChIKey is QWDCZAXBXXOBOH-LZQSOFCMSA-N. The full InChI is InChI=1S/C46H63NO15/c1-13-32-58-30-20-31-46(22-55-31,61-26(6)49)36-38(60-39(51)27-17-15-14-16-18-27)45(43(10,11)54)21-29(24(4)33(45)35(56-25(5)48)37(59-32)44(30,36)12)57-40(52)34(50)28(19-23(2)3)47-41(53)62-42(7,8)9/h13-18,23,28-32,34-38,50,54H,1,19-22H2,2-12H3,(H,47,53)/t28-,29-,30-,31+,32?,34-,35-,36-,37-,38-,44+,45?,46?/m0/s1.

What are the key properties of [(1R,5R,7S,11R,12S,15S,18S,19S)-2,12-diacetyloxy-9-ethenyl-15-[(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate?

[(1R,5R,7S,11R,12S,15S,18S,19S)-2,12-diacetyloxy-9-ethenyl-15-[(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate has a molecular weight of 870.00 g/mol, XLogP of 4.87, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5R,7S,11R,12S,15S,18S,19S)-2,12-diacetyloxy-9-ethenyl-15-[(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate is sourced from PubChem (CID 174163705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).