[(1R,2R,5R,7S,11S,12S,15S,17R,18S,19S)-9-ethenyl-17-(2-hydroxypropan-2-yl)-2,12,14,18,19-pentamethyl-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

C38H61NO9 — CID 58291133

About [(1R,2R,5R,7S,11S,12S,15S,17R,18S,19S)-9-ethenyl-17-(2-hydroxypropan-2-yl)-2,12,14,18,19-pentamethyl-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

[(1R,2R,5R,7S,11S,12S,15S,17R,18S,19S)-9-ethenyl-17-(2-hydroxypropan-2-yl)-2,12,14,18,19-pentamethyl-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 58291133) has the molecular formula C38H61NO9 and a molecular weight of 675.90 g/mol. Its IUPAC name is [(1R,2R,5R,7S,11S,12S,15S,17R,18S,19S)-9-ethenyl-17-(2-hydroxypropan-2-yl)-2,12,14,18,19-pentamethyl-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: [(1R,2R,5R,7S,11S,12S,15S,17R,18S,19S)-9-ethenyl-17-(2-hydroxypropan-2-yl)-2,12,14,18,19-pentamethyl-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: 58291133
• Molecular Formula: C38H61NO9
• Molecular Weight: 675.90 g/mol
• Exact Mass: 675.43
• IUPAC Name: [(1R,2R,5R,7S,11S,12S,15S,17R,18S,19S)-9-ethenyl-17-(2-hydroxypropan-2-yl)-2,12,14,18,19-pentamethyl-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=CC1O[C@H]2C[C@H]3OC[C@@]3(C)[C@H]3[C@H](C)[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](C)[C@H](O1)[C@]23C
• InChI: InChI=1S/C38H61NO9/c1-14-27-46-26-16-25-36(12,18-44-25)30-22(6)38(35(10,11)43)17-24(20(4)28(38)21(5)31(47-27)37(26,30)13)45-32(41)29(40)23(15-19(2)3)39-33(42)48-34(7,8)9/h14,19,21-27,29-31,40,43H,1,15-18H2,2-13H3,(H,39,42)/t21-,22-,23-,24-,25+,26-,27?,29+,30+,31-,36+,37+,38+/m0/s1
• InChIKey: FDQBWQMAONUKEM-LUABHKETSA-N
• XLogP: 5.69
• TPSA: 132.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.90
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R,7S,11S,12S,15S,17R,18S,19S)-9-ethenyl-17-(2-hydroxypropan-2-yl)-2,12,14,18,19-pentamethyl-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 [(1R,2R,5R,7S,11S,12S,15S,17R,18S,19S)-9-ethenyl-17-(2-hydroxypropan-2-yl)-2,12,14,18,19-pentamethyl-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 58291133) is [(1R,2R,5R,7S,11S,12S,15S,17R,18S,19S)-9-ethenyl-17-(2-hydroxypropan-2-yl)-2,12,14,18,19-pentamethyl-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 [(1R,2R,5R,7S,11S,12S,15S,17R,18S,19S)-9-ethenyl-17-(2-hydroxypropan-2-yl)-2,12,14,18,19-pentamethyl-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 [(1R,2R,5R,7S,11S,12S,15S,17R,18S,19S)-9-ethenyl-17-(2-hydroxypropan-2-yl)-2,12,14,18,19-pentamethyl-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=CC1O[C@H]2C[C@H]3OC[C@@]3(C)[C@H]3[C@H](C)[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](C)[C@H](O1)[C@]23C.

What is the InChIKey of [(1R,2R,5R,7S,11S,12S,15S,17R,18S,19S)-9-ethenyl-17-(2-hydroxypropan-2-yl)-2,12,14,18,19-pentamethyl-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 FDQBWQMAONUKEM-LUABHKETSA-N. The full InChI is InChI=1S/C38H61NO9/c1-14-27-46-26-16-25-36(12,18-44-25)30-22(6)38(35(10,11)43)17-24(20(4)28(38)21(5)31(47-27)37(26,30)13)45-32(41)29(40)23(15-19(2)3)39-33(42)48-34(7,8)9/h14,19,21-27,29-31,40,43H,1,15-18H2,2-13H3,(H,39,42)/t21-,22-,23-,24-,25+,26-,27?,29+,30+,31-,36+,37+,38+/m0/s1.

What are the key properties of [(1R,2R,5R,7S,11S,12S,15S,17R,18S,19S)-9-ethenyl-17-(2-hydroxypropan-2-yl)-2,12,14,18,19-pentamethyl-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?

[(1R,2R,5R,7S,11S,12S,15S,17R,18S,19S)-9-ethenyl-17-(2-hydroxypropan-2-yl)-2,12,14,18,19-pentamethyl-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 675.90 g/mol, XLogP of 5.69, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,5R,7S,11S,12S,15S,17R,18S,19S)-9-ethenyl-17-(2-hydroxypropan-2-yl)-2,12,14,18,19-pentamethyl-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 58291133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).