[(Z,6R,9S)-1-(2,6-dioxopiperidin-4-yl)-11-hydroxy-7,9-dimethyl-4-oxotridec-7-en-12-yn-6-yl] hept-6-enoate

C27H39NO6 — CID 142948672

IUPAC[(Z,6R,9S)-1-(2,6-dioxopiperidin-4-yl)-11-hydroxy-7,9-dimethyl-4-oxotridec-7-en-12-yn-6-yl] hept-6-enoate
SMILESC#CC(O)C[C@H](C)/C=C(/C)[C@@H](CC(=O)CCCC1CC(=O)NC(=O)C1)OC(=O)CCCCC=C
InChIInChI=1S/C27H39NO6/c1-5-7-8-9-13-27(33)34-24(20(4)14-19(3)15-22(29)6-2)18-23(30)12-10-11-21-16-25(31)28-26(32)17-21/h2,5,14,19,21-22,24,29H,1,7-13,15-18H2,3-4H3,(H,28,31,32)/b20-14-/t19-,22?,24-/m1/s1
InChIKeyRGUAKVJWSLEGDY-GHFXPZDMSA-N
MW473.61 g/mol
LogP3.79
Rot. Bonds16

About [(Z,6R,9S)-1-(2,6-dioxopiperidin-4-yl)-11-hydroxy-7,9-dimethyl-4-oxotridec-7-en-12-yn-6-yl] hept-6-enoate

[(Z,6R,9S)-1-(2,6-dioxopiperidin-4-yl)-11-hydroxy-7,9-dimethyl-4-oxotridec-7-en-12-yn-6-yl] hept-6-enoate (PubChem CID 142948672) has the molecular formula C27H39NO6 and a molecular weight of 473.61 g/mol. Its IUPAC name is [(Z,6R,9S)-1-(2,6-dioxopiperidin-4-yl)-11-hydroxy-7,9-dimethyl-4-oxotridec-7-en-12-yn-6-yl] hept-6-enoate.

Molecular Properties

Compound Name[(Z,6R,9S)-1-(2,6-dioxopiperidin-4-yl)-11-hydroxy-7,9-dimethyl-4-oxotridec-7-en-12-yn-6-yl] hept-6-enoate
PubChem CID142948672
Molecular FormulaC27H39NO6
Molecular Weight473.61 g/mol
Exact Mass473.28
IUPAC Name[(Z,6R,9S)-1-(2,6-dioxopiperidin-4-yl)-11-hydroxy-7,9-dimethyl-4-oxotridec-7-en-12-yn-6-yl] hept-6-enoate
SMILESC#CC(O)C[C@H](C)/C=C(/C)[C@@H](CC(=O)CCCC1CC(=O)NC(=O)C1)OC(=O)CCCCC=C
InChIInChI=1S/C27H39NO6/c1-5-7-8-9-13-27(33)34-24(20(4)14-19(3)15-22(29)6-2)18-23(30)12-10-11-21-16-25(31)28-26(32)17-21/h2,5,14,19,21-22,24,29H,1,7-13,15-18H2,3-4H3,(H,28,31,32)/b20-14-/t19-,22?,24-/m1/s1
InChIKeyRGUAKVJWSLEGDY-GHFXPZDMSA-N
XLogP3.79
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(Z,6R,9S)-1-(2,6-dioxopiperidin-4-yl)-11-hydroxy-7,9-dimethyl-4-oxotridec-7-en-12-yn-6-yl] hept-6-enoate with MolForge

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Related Compounds

[(5S,9R,10S,11S)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,6-dioxopiperidin-4-yl)-11-methoxy-5,7,9-trimethyl-4-oxotrideca-7,12-dien-6-yl] hepta-3,6-dienoate
CID 91323355
but-3-en-2-yl undec-10-enoate
CID 141164752
(2E,6E,8R,9S,10S,11S,12E,14S)-18-(2,6-dioxopiperidin-4-yl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,12-trienoic acid
CID 163004162
4-[(Z)-11-methoxy-5,7-dimethyl-11-(6-methylhept-6-enylideneboranyl)-4-oxoundec-7-enyl]piperidine-2,6-dione
CID 143159504
(2-hydroxy-4-oxoheptadec-16-enyl) acetate
CID 56968446
(3S,4E,6R,7S,8S,9S,10E)-1-dimethoxyphosphoryl-9-methoxy-8-(methoxymethoxy)-3,5,7-trimethyl-6-triethylsilyloxypentadeca-4,10,14-trien-2-one;2-(2,6-dioxopiperidin-4-yl)acetaldehyde;[(5S,6E,8R,9R,10S,11S,12E)-1-(2,6-dioxopiperidin-4-yl)-11-methoxy-10-(methoxymethoxy)-5,7,9-trimethyl-4-oxoheptadeca-6,12,16-trien-8-yl] prop-2-enoate;4-[(5S,6E,8R,9R,10S,11S,12E)-8-hydroxy-11-methoxy-10-(methoxymethoxy)-5,7,9-trimethyl-4-oxoheptadeca-6,12,16-trienyl]piperidine-2,6-dione;4-[(2E,5S,6E,8R,9S,10S,11S,12E)-11-methoxy-10-(methoxymethoxy)-5,7,9-trimethyl-4-oxo-8-triethylsilyloxyheptadeca-2,6,12,16-tetraenyl]piperidine-2,6-dione;(2S,3E,5R,6R,7S,8S,9E)-8-methoxy-7-(methoxymethoxy)-2,4,6-trimethyltetradeca-3,9,13-triene-1,5-diol;(2S,3E,5R,6S,7S,8S,9E)-8-methoxy-7-(methoxymethoxy)-2,4,6-trimethyl-5-triethylsilyloxytetradeca-3,9,13-trien-1-ol;prop-2-enoyl chloride
CID 158902458
2,2,3-trimethyldodec-11-en-5-one
CID 107011244
tricosa-1,22-dien-12-one
CID 86210796
4-aminotridec-12-en-6-one
CID 107010989
sulfanyl undec-10-enoate
CID 87067735
(10Z,12R,13S)-13-hydroxy-14-methoxy-10,12-dimethylhexadeca-1,10,15-trien-7-one
CID 88545393
[(E)-but-1-enyl] dec-9-enoate
CID 140786901

Frequently Asked Questions

What is the IUPAC name of [(Z,6R,9S)-1-(2,6-dioxopiperidin-4-yl)-11-hydroxy-7,9-dimethyl-4-oxotridec-7-en-12-yn-6-yl] hept-6-enoate?
The IUPAC name of [(Z,6R,9S)-1-(2,6-dioxopiperidin-4-yl)-11-hydroxy-7,9-dimethyl-4-oxotridec-7-en-12-yn-6-yl] hept-6-enoate (CID 142948672) is [(Z,6R,9S)-1-(2,6-dioxopiperidin-4-yl)-11-hydroxy-7,9-dimethyl-4-oxotridec-7-en-12-yn-6-yl] hept-6-enoate.
What is the SMILES notation for [(Z,6R,9S)-1-(2,6-dioxopiperidin-4-yl)-11-hydroxy-7,9-dimethyl-4-oxotridec-7-en-12-yn-6-yl] hept-6-enoate?
The canonical SMILES for [(Z,6R,9S)-1-(2,6-dioxopiperidin-4-yl)-11-hydroxy-7,9-dimethyl-4-oxotridec-7-en-12-yn-6-yl] hept-6-enoate is C#CC(O)C[C@H](C)/C=C(/C)[C@@H](CC(=O)CCCC1CC(=O)NC(=O)C1)OC(=O)CCCCC=C.
What is the InChIKey of [(Z,6R,9S)-1-(2,6-dioxopiperidin-4-yl)-11-hydroxy-7,9-dimethyl-4-oxotridec-7-en-12-yn-6-yl] hept-6-enoate?
The InChIKey is RGUAKVJWSLEGDY-GHFXPZDMSA-N. The full InChI is InChI=1S/C27H39NO6/c1-5-7-8-9-13-27(33)34-24(20(4)14-19(3)15-22(29)6-2)18-23(30)12-10-11-21-16-25(31)28-26(32)17-21/h2,5,14,19,21-22,24,29H,1,7-13,15-18H2,3-4H3,(H,28,31,32)/b20-14-/t19-,22?,24-/m1/s1.
What are the key properties of [(Z,6R,9S)-1-(2,6-dioxopiperidin-4-yl)-11-hydroxy-7,9-dimethyl-4-oxotridec-7-en-12-yn-6-yl] hept-6-enoate?
[(Z,6R,9S)-1-(2,6-dioxopiperidin-4-yl)-11-hydroxy-7,9-dimethyl-4-oxotridec-7-en-12-yn-6-yl] hept-6-enoate has a molecular weight of 473.61 g/mol, XLogP of 3.79, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,6R,9S)-1-(2,6-dioxopiperidin-4-yl)-11-hydroxy-7,9-dimethyl-4-oxotridec-7-en-12-yn-6-yl] hept-6-enoate is sourced from PubChem (CID 142948672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).