[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] (4S)-7,7-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooctanoate

C35H49NO10 — CID 58636968

About [(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] (4S)-7,7-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooctanoate

[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] (4S)-7,7-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooctanoate (PubChem CID 58636968) has the molecular formula C35H49NO10 and a molecular weight of 643.77 g/mol. Its IUPAC name is [(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] (4S)-7,7-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooctanoate.

Molecular Properties

• Compound Name: [(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] (4S)-7,7-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooctanoate
• PubChem CID: 58636968
• Molecular Formula: C35H49NO10
• Molecular Weight: 643.77 g/mol
• Exact Mass: 643.34
• IUPAC Name: [(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] (4S)-7,7-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooctanoate
• SMILES: CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2OC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)CC(C)(C)C
• InChI: InChI=1S/C35H49NO10/c1-17(2)33-25(44-33)26-35(45-26)32(9)13-12-18-19(16-41-27(18)39)20(32)14-23-34(35,43-23)28(33)42-24(38)11-10-21(22(37)15-30(3,4)5)36-29(40)46-31(6,7)8/h17,20-21,23,25-26,28H,10-16H2,1-9H3,(H,36,40)/t20-,21-,23-,25-,26-,28+,32-,33-,34+,35+/m0/s1
• InChIKey: KEASDPILUBUBFG-SXNXELHASA-N
• XLogP: 4.33
• TPSA: 145.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.77
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] (4S)-7,7-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooctanoate?

The IUPAC name of [(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] (4S)-7,7-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooctanoate (CID 58636968) is [(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] (4S)-7,7-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooctanoate.

What is the SMILES notation for [(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] (4S)-7,7-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooctanoate?

The canonical SMILES for [(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] (4S)-7,7-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooctanoate is CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2OC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)CC(C)(C)C.

What is the InChIKey of [(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] (4S)-7,7-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooctanoate?

The InChIKey is KEASDPILUBUBFG-SXNXELHASA-N. The full InChI is InChI=1S/C35H49NO10/c1-17(2)33-25(44-33)26-35(45-26)32(9)13-12-18-19(16-41-27(18)39)20(32)14-23-34(35,43-23)28(33)42-24(38)11-10-21(22(37)15-30(3,4)5)36-29(40)46-31(6,7)8/h17,20-21,23,25-26,28H,10-16H2,1-9H3,(H,36,40)/t20-,21-,23-,25-,26-,28+,32-,33-,34+,35+/m0/s1.

What are the key properties of [(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] (4S)-7,7-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooctanoate?

[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] (4S)-7,7-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooctanoate has a molecular weight of 643.77 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] (4S)-7,7-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooctanoate is sourced from PubChem (CID 58636968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).