(Z)-N-[2-hydroxy-3-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S)-2-hydroxy-3-methylidene-1-bicyclo[2.2.2]octanyl]-4,4-dimethyl-5-oxohept-6-enamide

C31H43NO11 — CID 162820842

IUPAC(Z)-N-[2-hydroxy-3-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S)-2-hydroxy-3-methylidene-1-bicyclo[2.2.2]octanyl]-4,4-dimethyl-5-oxohept-6-enamide
SMILESC=C1C2CCC(/C=C\C(=O)C(C)(C)CCC(=O)Nc3c(OC4OC(CO)C(O)C(O)C4O)ccc(CO)c3O)(CC2)[C@H]1O
InChIInChI=1S/C31H43NO11/c1-16-17-6-11-31(12-7-17,28(16)41)13-8-21(35)30(2,3)10-9-22(36)32-23-19(5-4-18(14-33)24(23)37)42-29-27(40)26(39)25(38)20(15-34)43-29/h4-5,8,13,17,20,25-29,33-34,37-41H,1,6-7,9-12,14-15H2,2-3H3,(H,32,36)/b13-8-/t17?,20?,25?,26?,27?,28-,29?,31?/m0/s1
InChIKeyLNFWBEMAQKSEOI-FTFMEUTMSA-N
MW605.68 g/mol
LogP1.04
Rot. Bonds11

About (Z)-N-[2-hydroxy-3-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S)-2-hydroxy-3-methylidene-1-bicyclo[2.2.2]octanyl]-4,4-dimethyl-5-oxohept-6-enamide

(Z)-N-[2-hydroxy-3-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S)-2-hydroxy-3-methylidene-1-bicyclo[2.2.2]octanyl]-4,4-dimethyl-5-oxohept-6-enamide (PubChem CID 162820842) has the molecular formula C31H43NO11 and a molecular weight of 605.68 g/mol. Its IUPAC name is (Z)-N-[2-hydroxy-3-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S)-2-hydroxy-3-methylidene-1-bicyclo[2.2.2]octanyl]-4,4-dimethyl-5-oxohept-6-enamide.

Molecular Properties

Compound Name(Z)-N-[2-hydroxy-3-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S)-2-hydroxy-3-methylidene-1-bicyclo[2.2.2]octanyl]-4,4-dimethyl-5-oxohept-6-enamide
PubChem CID162820842
Molecular FormulaC31H43NO11
Molecular Weight605.68 g/mol
Exact Mass605.28
IUPAC Name(Z)-N-[2-hydroxy-3-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S)-2-hydroxy-3-methylidene-1-bicyclo[2.2.2]octanyl]-4,4-dimethyl-5-oxohept-6-enamide
SMILESC=C1C2CCC(/C=C\C(=O)C(C)(C)CCC(=O)Nc3c(OC4OC(CO)C(O)C(O)C4O)ccc(CO)c3O)(CC2)[C@H]1O
InChIInChI=1S/C31H43NO11/c1-16-17-6-11-31(12-7-17,28(16)41)13-8-21(35)30(2,3)10-9-22(36)32-23-19(5-4-18(14-33)24(23)37)42-29-27(40)26(39)25(38)20(15-34)43-29/h4-5,8,13,17,20,25-29,33-34,37-41H,1,6-7,9-12,14-15H2,2-3H3,(H,32,36)/b13-8-/t17?,20?,25?,26?,27?,28-,29?,31?/m0/s1
InChIKeyLNFWBEMAQKSEOI-FTFMEUTMSA-N
XLogP1.04
TPSA206.24 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500605.68
LogP ≤ 51.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-N-[2-hydroxy-3-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S)-2-hydroxy-3-methylidene-1-bicyclo[2.2.2]octanyl]-4,4-dimethyl-5-oxohept-6-enamide with MolForge

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Related Compounds

2-hydroxy-3-[3-[(1S,5S,8S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 134827963
S-methyl 2-hydroxy-3-[3-(11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl)propanoylamino]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarbothioate
CID 75171152
3-[3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 163045196
(E)-3-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 75536013
(1E,6E)-1-[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 142940094
methyl 2-[5-hydroxy-4-[2-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate
CID 162845246
4-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]but-3-en-2-one
CID 162952071
methyl (E)-3-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 11222008
methyl 3-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 163042870
ethyl 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 162884525
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
CID 21252322
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-hydroxy-2-(3-methylbut-2-enyl)phenoxy]oxane-3,4,5-triol
CID 11078329

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-hydroxy-3-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S)-2-hydroxy-3-methylidene-1-bicyclo[2.2.2]octanyl]-4,4-dimethyl-5-oxohept-6-enamide?
The IUPAC name of (Z)-N-[2-hydroxy-3-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S)-2-hydroxy-3-methylidene-1-bicyclo[2.2.2]octanyl]-4,4-dimethyl-5-oxohept-6-enamide (CID 162820842) is (Z)-N-[2-hydroxy-3-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S)-2-hydroxy-3-methylidene-1-bicyclo[2.2.2]octanyl]-4,4-dimethyl-5-oxohept-6-enamide.
What is the SMILES notation for (Z)-N-[2-hydroxy-3-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S)-2-hydroxy-3-methylidene-1-bicyclo[2.2.2]octanyl]-4,4-dimethyl-5-oxohept-6-enamide?
The canonical SMILES for (Z)-N-[2-hydroxy-3-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S)-2-hydroxy-3-methylidene-1-bicyclo[2.2.2]octanyl]-4,4-dimethyl-5-oxohept-6-enamide is C=C1C2CCC(/C=C\C(=O)C(C)(C)CCC(=O)Nc3c(OC4OC(CO)C(O)C(O)C4O)ccc(CO)c3O)(CC2)[C@H]1O.
What is the InChIKey of (Z)-N-[2-hydroxy-3-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S)-2-hydroxy-3-methylidene-1-bicyclo[2.2.2]octanyl]-4,4-dimethyl-5-oxohept-6-enamide?
The InChIKey is LNFWBEMAQKSEOI-FTFMEUTMSA-N. The full InChI is InChI=1S/C31H43NO11/c1-16-17-6-11-31(12-7-17,28(16)41)13-8-21(35)30(2,3)10-9-22(36)32-23-19(5-4-18(14-33)24(23)37)42-29-27(40)26(39)25(38)20(15-34)43-29/h4-5,8,13,17,20,25-29,33-34,37-41H,1,6-7,9-12,14-15H2,2-3H3,(H,32,36)/b13-8-/t17?,20?,25?,26?,27?,28-,29?,31?/m0/s1.
What are the key properties of (Z)-N-[2-hydroxy-3-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S)-2-hydroxy-3-methylidene-1-bicyclo[2.2.2]octanyl]-4,4-dimethyl-5-oxohept-6-enamide?
(Z)-N-[2-hydroxy-3-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S)-2-hydroxy-3-methylidene-1-bicyclo[2.2.2]octanyl]-4,4-dimethyl-5-oxohept-6-enamide has a molecular weight of 605.68 g/mol, XLogP of 1.04, 11 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-hydroxy-3-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S)-2-hydroxy-3-methylidene-1-bicyclo[2.2.2]octanyl]-4,4-dimethyl-5-oxohept-6-enamide is sourced from PubChem (CID 162820842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).