[(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] (2R)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-methylbutanoate

C31H43NO8 — CID 134236282

IUPAC[(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] (2R)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](C)C(=O)N[C@@H](C(=O)O[C@@H]1[C@@]2(C(C)C)O[C@H]2[C@@H]2O[C@]23[C@]12O[C@H]2C[C@H]1C2=C(CC[C@@]13C)C(=O)OC2)C(C)C
InChIInChI=1S/C31H43NO8/c1-13(2)16(7)24(33)32-21(14(3)4)26(35)37-27-29(15(5)6)22(39-29)23-31(40-23)28(8)10-9-17-18(12-36-25(17)34)19(28)11-20-30(27,31)38-20/h13-16,19-23,27H,9-12H2,1-8H3,(H,32,33)/t16-,19-,20-,21+,22-,23-,27+,28-,29-,30+,31+/m0/s1
InChIKeyBPDUPBNEXSLABE-JUYUHWDFSA-N
MW557.68 g/mol
LogP3.09
Rot. Bonds7

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] (2R)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-methylbutanoate

[(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] (2R)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-methylbutanoate (PubChem CID 134236282) has the molecular formula C31H43NO8 and a molecular weight of 557.68 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] (2R)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-methylbutanoate.

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] (2R)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-methylbutanoate
PubChem CID134236282
Molecular FormulaC31H43NO8
Molecular Weight557.68 g/mol
Exact Mass557.30
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] (2R)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](C)C(=O)N[C@@H](C(=O)O[C@@H]1[C@@]2(C(C)C)O[C@H]2[C@@H]2O[C@]23[C@]12O[C@H]2C[C@H]1C2=C(CC[C@@]13C)C(=O)OC2)C(C)C
InChIInChI=1S/C31H43NO8/c1-13(2)16(7)24(33)32-21(14(3)4)26(35)37-27-29(15(5)6)22(39-29)23-31(40-23)28(8)10-9-17-18(12-36-25(17)34)19(28)11-20-30(27,31)38-20/h13-16,19-23,27H,9-12H2,1-8H3,(H,32,33)/t16-,19-,20-,21+,22-,23-,27+,28-,29-,30+,31+/m0/s1
InChIKeyBPDUPBNEXSLABE-JUYUHWDFSA-N
XLogP3.09
TPSA119.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.68
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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] (2R)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-methylbutanoate with MolForge

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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] (2R)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-methylbutanoate?
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] (2R)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-methylbutanoate (CID 134236282) 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] (2R)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-methylbutanoate.
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] (2R)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-methylbutanoate?
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] (2R)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-methylbutanoate is CC(C)[C@H](C)C(=O)N[C@@H](C(=O)O[C@@H]1[C@@]2(C(C)C)O[C@H]2[C@@H]2O[C@]23[C@]12O[C@H]2C[C@H]1C2=C(CC[C@@]13C)C(=O)OC2)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] (2R)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-methylbutanoate?
The InChIKey is BPDUPBNEXSLABE-JUYUHWDFSA-N. The full InChI is InChI=1S/C31H43NO8/c1-13(2)16(7)24(33)32-21(14(3)4)26(35)37-27-29(15(5)6)22(39-29)23-31(40-23)28(8)10-9-17-18(12-36-25(17)34)19(28)11-20-30(27,31)38-20/h13-16,19-23,27H,9-12H2,1-8H3,(H,32,33)/t16-,19-,20-,21+,22-,23-,27+,28-,29-,30+,31+/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] (2R)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-methylbutanoate?
[(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] (2R)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-methylbutanoate has a molecular weight of 557.68 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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] (2R)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 134236282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).