(2E,4E,6E)-7-[5-[(4E,6E)-8-[[(2S)-3-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-[(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]propanoyl]amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid

C42H63NO14 — CID 10509585

IUPAC(2E,4E,6E)-7-[5-[(4E,6E)-8-[[(2S)-3-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-[(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]propanoyl]amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid
SMILESC/C=C\C=C\[C@@H]1O[C@](O)([C@H](CO[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)C(=O)NC/C=C/C=C(\C)C(OC)C(C)C2CC(O)C(/C=C/C=C/C=C/C(=O)O)O2)[C@H](O)[C@H](O)C1(C)C
InChIInChI=1S/C42H63NO14/c1-8-9-12-19-33-41(5,6)38(49)39(50)42(52,57-33)28(24-54-35-23-30(45)36(48)27(4)55-35)40(51)43-21-16-15-17-25(2)37(53-7)26(3)32-22-29(44)31(56-32)18-13-10-11-14-20-34(46)47/h8-20,26-33,35-39,44-45,48-50,52H,21-24H2,1-7H3,(H,43,51)(H,46,47)/b9-8-,11-10+,16-15+,18-13+,19-12+,20-14+,25-17+/t26?,27-,28+,29?,30-,31?,32?,33-,35+,36+,37?,38-,39+,42+/m0/s1
InChIKeyNNBYWNJVNMPRFA-JGKLQJEXSA-N
MW805.96 g/mol
LogP1.99
Rot. Bonds18

About (2E,4E,6E)-7-[5-[(4E,6E)-8-[[(2S)-3-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-[(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]propanoyl]amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid

(2E,4E,6E)-7-[5-[(4E,6E)-8-[[(2S)-3-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-[(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]propanoyl]amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid (PubChem CID 10509585) has the molecular formula C42H63NO14 and a molecular weight of 805.96 g/mol. Its IUPAC name is (2E,4E,6E)-7-[5-[(4E,6E)-8-[[(2S)-3-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-[(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]propanoyl]amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-7-[5-[(4E,6E)-8-[[(2S)-3-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-[(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]propanoyl]amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid
PubChem CID10509585
Molecular FormulaC42H63NO14
Molecular Weight805.96 g/mol
Exact Mass805.42
IUPAC Name(2E,4E,6E)-7-[5-[(4E,6E)-8-[[(2S)-3-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-[(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]propanoyl]amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid
SMILESC/C=C\C=C\[C@@H]1O[C@](O)([C@H](CO[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)C(=O)NC/C=C/C=C(\C)C(OC)C(C)C2CC(O)C(/C=C/C=C/C=C/C(=O)O)O2)[C@H](O)[C@H](O)C1(C)C
InChIInChI=1S/C42H63NO14/c1-8-9-12-19-33-41(5,6)38(49)39(50)42(52,57-33)28(24-54-35-23-30(45)36(48)27(4)55-35)40(51)43-21-16-15-17-25(2)37(53-7)26(3)32-22-29(44)31(56-32)18-13-10-11-14-20-34(46)47/h8-20,26-33,35-39,44-45,48-50,52H,21-24H2,1-7H3,(H,43,51)(H,46,47)/b9-8-,11-10+,16-15+,18-13+,19-12+,20-14+,25-17+/t26?,27-,28+,29?,30-,31?,32?,33-,35+,36+,37?,38-,39+,42+/m0/s1
InChIKeyNNBYWNJVNMPRFA-JGKLQJEXSA-N
XLogP1.99
TPSA233.93 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.96
LogP ≤ 51.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2E,4E,6E)-7-[5-[(4E,6E)-8-[[(2S)-3-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-[(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]propanoyl]amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-7-[5-[(4E,6E)-8-[[(2S)-3-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-[(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]propanoyl]amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-7-[5-[(4E,6E)-8-[[(2S)-3-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-[(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]propanoyl]amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid (CID 10509585) is (2E,4E,6E)-7-[5-[(4E,6E)-8-[[(2S)-3-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-[(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]propanoyl]amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-7-[5-[(4E,6E)-8-[[(2S)-3-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-[(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]propanoyl]amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-7-[5-[(4E,6E)-8-[[(2S)-3-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-[(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]propanoyl]amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid is C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CO[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)C(=O)NC/C=C/C=C(\C)C(OC)C(C)C2CC(O)C(/C=C/C=C/C=C/C(=O)O)O2)[C@H](O)[C@H](O)C1(C)C.
What is the InChIKey of (2E,4E,6E)-7-[5-[(4E,6E)-8-[[(2S)-3-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-[(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]propanoyl]amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid?
The InChIKey is NNBYWNJVNMPRFA-JGKLQJEXSA-N. The full InChI is InChI=1S/C42H63NO14/c1-8-9-12-19-33-41(5,6)38(49)39(50)42(52,57-33)28(24-54-35-23-30(45)36(48)27(4)55-35)40(51)43-21-16-15-17-25(2)37(53-7)26(3)32-22-29(44)31(56-32)18-13-10-11-14-20-34(46)47/h8-20,26-33,35-39,44-45,48-50,52H,21-24H2,1-7H3,(H,43,51)(H,46,47)/b9-8-,11-10+,16-15+,18-13+,19-12+,20-14+,25-17+/t26?,27-,28+,29?,30-,31?,32?,33-,35+,36+,37?,38-,39+,42+/m0/s1.
What are the key properties of (2E,4E,6E)-7-[5-[(4E,6E)-8-[[(2S)-3-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-[(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]propanoyl]amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid?
(2E,4E,6E)-7-[5-[(4E,6E)-8-[[(2S)-3-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-[(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]propanoyl]amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid has a molecular weight of 805.96 g/mol, XLogP of 1.99, 18 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7-[5-[(4E,6E)-8-[[(2S)-3-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-[(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]propanoyl]amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid is sourced from PubChem (CID 10509585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).