[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3S,4R,5R,7S)-7-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]-4-hydroxy-2-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

C35H55N3O8 — CID 126481211

IUPAC[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3S,4R,5R,7S)-7-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]-4-hydroxy-2-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@H](CC(=O)NC3CCC(N)CC3)C[C@]3(O[C@@H]3C)[C@@H]2O)O[C@@H]1C
InChIInChI=1S/C35H55N3O8/c1-20(7-14-30-21(2)17-29(23(4)44-30)38-32(40)16-9-22(3)43-25(6)39)8-15-31-34(42)35(24(5)46-35)19-28(45-31)18-33(41)37-27-12-10-26(36)11-13-27/h7-9,15-16,21-24,26-31,34,42H,10-14,17-19,36H2,1-6H3,(H,37,41)(H,38,40)/b15-8+,16-9-,20-7+/t21-,22-,23+,24+,26?,27?,28+,29+,30-,31+,34+,35+/m0/s1
InChIKeyOIJXNMPDFHMGAN-QSISSHDYSA-N
MW645.84 g/mol
LogP3.14
Rot. Bonds11

About [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3S,4R,5R,7S)-7-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]-4-hydroxy-2-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3S,4R,5R,7S)-7-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]-4-hydroxy-2-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (PubChem CID 126481211) has the molecular formula C35H55N3O8 and a molecular weight of 645.84 g/mol. Its IUPAC name is [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3S,4R,5R,7S)-7-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]-4-hydroxy-2-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3S,4R,5R,7S)-7-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]-4-hydroxy-2-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
PubChem CID126481211
Molecular FormulaC35H55N3O8
Molecular Weight645.84 g/mol
Exact Mass645.40
IUPAC Name[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3S,4R,5R,7S)-7-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]-4-hydroxy-2-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@H](CC(=O)NC3CCC(N)CC3)C[C@]3(O[C@@H]3C)[C@@H]2O)O[C@@H]1C
InChIInChI=1S/C35H55N3O8/c1-20(7-14-30-21(2)17-29(23(4)44-30)38-32(40)16-9-22(3)43-25(6)39)8-15-31-34(42)35(24(5)46-35)19-28(45-31)18-33(41)37-27-12-10-26(36)11-13-27/h7-9,15-16,21-24,26-31,34,42H,10-14,17-19,36H2,1-6H3,(H,37,41)(H,38,40)/b15-8+,16-9-,20-7+/t21-,22-,23+,24+,26?,27?,28+,29+,30-,31+,34+,35+/m0/s1
InChIKeyOIJXNMPDFHMGAN-QSISSHDYSA-N
XLogP3.14
TPSA161.74 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.84
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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)-6-[(2E,4E)-5-[(2R,3S,4R,5R,7S)-7-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]-4-hydroxy-2-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-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)-6-[(2E,4E)-5-[(2R,3S,4R,5R,7S)-7-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]-4-hydroxy-2-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The IUPAC name of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3S,4R,5R,7S)-7-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]-4-hydroxy-2-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (CID 126481211) is [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3S,4R,5R,7S)-7-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]-4-hydroxy-2-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.
What is the SMILES notation for [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3S,4R,5R,7S)-7-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]-4-hydroxy-2-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The canonical SMILES for [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3S,4R,5R,7S)-7-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]-4-hydroxy-2-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@H](CC(=O)NC3CCC(N)CC3)C[C@]3(O[C@@H]3C)[C@@H]2O)O[C@@H]1C.
What is the InChIKey of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3S,4R,5R,7S)-7-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]-4-hydroxy-2-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The InChIKey is OIJXNMPDFHMGAN-QSISSHDYSA-N. The full InChI is InChI=1S/C35H55N3O8/c1-20(7-14-30-21(2)17-29(23(4)44-30)38-32(40)16-9-22(3)43-25(6)39)8-15-31-34(42)35(24(5)46-35)19-28(45-31)18-33(41)37-27-12-10-26(36)11-13-27/h7-9,15-16,21-24,26-31,34,42H,10-14,17-19,36H2,1-6H3,(H,37,41)(H,38,40)/b15-8+,16-9-,20-7+/t21-,22-,23+,24+,26?,27?,28+,29+,30-,31+,34+,35+/m0/s1.
What are the key properties of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3S,4R,5R,7S)-7-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]-4-hydroxy-2-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3S,4R,5R,7S)-7-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]-4-hydroxy-2-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate has a molecular weight of 645.84 g/mol, XLogP of 3.14, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3S,4R,5R,7S)-7-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]-4-hydroxy-2-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is sourced from PubChem (CID 126481211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).