[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3S,5S,7S)-7-[2-[(2-methyl-3-oxohexan-2-yl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

C35H54N2O8 — CID 90136880

IUPAC[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3S,5S,7S)-7-[2-[(2-methyl-3-oxohexan-2-yl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
SMILESCCCC(=O)C(C)(C)NC(=O)C[C@@H]1C[C@@]2(CO2)C[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]2C)O1
InChIInChI=1S/C35H54N2O8/c1-9-10-31(39)34(7,8)37-33(41)18-28-20-35(21-42-35)19-27(45-28)14-11-22(2)12-15-30-23(3)17-29(25(5)44-30)36-32(40)16-13-24(4)43-26(6)38/h11-14,16,23-25,27-30H,9-10,15,17-21H2,1-8H3,(H,36,40)(H,37,41)/b14-11+,16-13-,22-12+/t23-,24-,25+,27+,28+,29+,30-,35+/m0/s1
InChIKeyPUASRAZQKSCYLT-LNDSRKARSA-N
MW630.82 g/mol
LogP4.66
Rot. Bonds14

About [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3S,5S,7S)-7-[2-[(2-methyl-3-oxohexan-2-yl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3S,5S,7S)-7-[2-[(2-methyl-3-oxohexan-2-yl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (PubChem CID 90136880) has the molecular formula C35H54N2O8 and a molecular weight of 630.82 g/mol. Its IUPAC name is [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3S,5S,7S)-7-[2-[(2-methyl-3-oxohexan-2-yl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3S,5S,7S)-7-[2-[(2-methyl-3-oxohexan-2-yl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
PubChem CID90136880
Molecular FormulaC35H54N2O8
Molecular Weight630.82 g/mol
Exact Mass630.39
IUPAC Name[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3S,5S,7S)-7-[2-[(2-methyl-3-oxohexan-2-yl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
SMILESCCCC(=O)C(C)(C)NC(=O)C[C@@H]1C[C@@]2(CO2)C[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]2C)O1
InChIInChI=1S/C35H54N2O8/c1-9-10-31(39)34(7,8)37-33(41)18-28-20-35(21-42-35)19-27(45-28)14-11-22(2)12-15-30-23(3)17-29(25(5)44-30)36-32(40)16-13-24(4)43-26(6)38/h11-14,16,23-25,27-30H,9-10,15,17-21H2,1-8H3,(H,36,40)(H,37,41)/b14-11+,16-13-,22-12+/t23-,24-,25+,27+,28+,29+,30-,35+/m0/s1
InChIKeyPUASRAZQKSCYLT-LNDSRKARSA-N
XLogP4.66
TPSA132.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.82
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3S,5S,7S)-7-[2-[(2-methyl-3-oxohexan-2-yl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3S,5S,7S)-7-[2-[(2-methyl-3-oxohexan-2-yl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The IUPAC name of [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3S,5S,7S)-7-[2-[(2-methyl-3-oxohexan-2-yl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (CID 90136880) is [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3S,5S,7S)-7-[2-[(2-methyl-3-oxohexan-2-yl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.
What is the SMILES notation for [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3S,5S,7S)-7-[2-[(2-methyl-3-oxohexan-2-yl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The canonical SMILES for [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3S,5S,7S)-7-[2-[(2-methyl-3-oxohexan-2-yl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is CCCC(=O)C(C)(C)NC(=O)C[C@@H]1C[C@@]2(CO2)C[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]2C)O1.
What is the InChIKey of [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3S,5S,7S)-7-[2-[(2-methyl-3-oxohexan-2-yl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The InChIKey is PUASRAZQKSCYLT-LNDSRKARSA-N. The full InChI is InChI=1S/C35H54N2O8/c1-9-10-31(39)34(7,8)37-33(41)18-28-20-35(21-42-35)19-27(45-28)14-11-22(2)12-15-30-23(3)17-29(25(5)44-30)36-32(40)16-13-24(4)43-26(6)38/h11-14,16,23-25,27-30H,9-10,15,17-21H2,1-8H3,(H,36,40)(H,37,41)/b14-11+,16-13-,22-12+/t23-,24-,25+,27+,28+,29+,30-,35+/m0/s1.
What are the key properties of [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3S,5S,7S)-7-[2-[(2-methyl-3-oxohexan-2-yl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3S,5S,7S)-7-[2-[(2-methyl-3-oxohexan-2-yl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate has a molecular weight of 630.82 g/mol, XLogP of 4.66, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3S,5S,7S)-7-[2-[(2-methyl-3-oxohexan-2-yl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is sourced from PubChem (CID 90136880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).