1-O-tert-butyl 5-O-[(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] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C34H47NO11 — CID 59064495

IUPAC1-O-tert-butyl 5-O-[(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] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCC(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)OC(C)(C)C
InChIInChI=1S/C34H47NO11/c1-16(2)32-23(43-32)24-34(44-24)31(9)13-12-17-18(15-40-25(17)37)19(31)14-21-33(34,42-21)27(32)41-22(36)11-10-20(26(38)45-29(3,4)5)35-28(39)46-30(6,7)8/h16,19-21,23-24,27H,10-15H2,1-9H3,(H,35,39)/t19-,20-,21-,23-,24-,27+,31-,32-,33+,34+/m0/s1
InChIKeyOZASUPBQUJFJEY-WXRKKRAVSA-N
MW645.75 g/mol
LogP3.67
Rot. Bonds7

About 1-O-tert-butyl 5-O-[(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] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

1-O-tert-butyl 5-O-[(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] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 59064495) has the molecular formula C34H47NO11 and a molecular weight of 645.75 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-[(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] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-[(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] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
PubChem CID59064495
Molecular FormulaC34H47NO11
Molecular Weight645.75 g/mol
Exact Mass645.31
IUPAC Name1-O-tert-butyl 5-O-[(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] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCC(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)OC(C)(C)C
InChIInChI=1S/C34H47NO11/c1-16(2)32-23(43-32)24-34(44-24)31(9)13-12-17-18(15-40-25(17)37)19(31)14-21-33(34,42-21)27(32)41-22(36)11-10-20(26(38)45-29(3,4)5)35-28(39)46-30(6,7)8/h16,19-21,23-24,27H,10-15H2,1-9H3,(H,35,39)/t19-,20-,21-,23-,24-,27+,31-,32-,33+,34+/m0/s1
InChIKeyOZASUPBQUJFJEY-WXRKKRAVSA-N
XLogP3.67
TPSA154.82 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.75
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 5-O-[(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] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-[(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] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-[(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] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 59064495) is 1-O-tert-butyl 5-O-[(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] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-[(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] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-[(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] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate 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)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-[(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] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The InChIKey is OZASUPBQUJFJEY-WXRKKRAVSA-N. The full InChI is InChI=1S/C34H47NO11/c1-16(2)32-23(43-32)24-34(44-24)31(9)13-12-17-18(15-40-25(17)37)19(31)14-21-33(34,42-21)27(32)41-22(36)11-10-20(26(38)45-29(3,4)5)35-28(39)46-30(6,7)8/h16,19-21,23-24,27H,10-15H2,1-9H3,(H,35,39)/t19-,20-,21-,23-,24-,27+,31-,32-,33+,34+/m0/s1.
What are the key properties of 1-O-tert-butyl 5-O-[(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] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
1-O-tert-butyl 5-O-[(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] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 645.75 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-[(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] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 59064495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).