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

C57H89NO19 — CID 10558105

IUPAC(2E,4E,6E)-7-[5-[(4E,6E)-8-[[(2S)-2-[(2S,4S,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]-3-[(2R,4S,5R,6S)-5-[(2R,4R,5S,6S)-5-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxypropanoyl]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](OC)[C@H](O[C@@H]3C[C@@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](O)[C@H](C)O4)[C@H](C)O3)[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[C@H](O)C1(C)C
InChIInChI=1S/C57H89NO19/c1-13-14-17-24-46-56(7,8)45(60)31-57(65,77-46)38(55(64)58-26-21-20-22-33(2)52(69-12)34(3)41-27-39(59)40(74-41)23-18-15-16-19-25-47(61)62)32-70-48-29-43(67-10)53(36(5)72-48)76-50-30-44(68-11)54(37(6)73-50)75-49-28-42(66-9)51(63)35(4)71-49/h13-25,34-46,48-54,59-60,63,65H,26-32H2,1-12H3,(H,58,64)(H,61,62)/b14-13-,16-15+,21-20+,23-18+,24-17+,25-19+,33-22+/t34?,35-,36-,37-,38+,39?,40?,41?,42-,43-,44+,45-,46-,48+,49-,50+,51+,52?,53+,54-,57-/m0/s1
InChIKeyGYALAKIKPRXBBB-XRFFAWBTSA-N
MW1092.33 g/mol
LogP4.74
Rot. Bonds25

About (2E,4E,6E)-7-[5-[(4E,6E)-8-[[(2S)-2-[(2S,4S,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]-3-[(2R,4S,5R,6S)-5-[(2R,4R,5S,6S)-5-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxypropanoyl]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)-2-[(2S,4S,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]-3-[(2R,4S,5R,6S)-5-[(2R,4R,5S,6S)-5-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxypropanoyl]amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid (PubChem CID 10558105) has the molecular formula C57H89NO19 and a molecular weight of 1092.33 g/mol. Its IUPAC name is (2E,4E,6E)-7-[5-[(4E,6E)-8-[[(2S)-2-[(2S,4S,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]-3-[(2R,4S,5R,6S)-5-[(2R,4R,5S,6S)-5-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxypropanoyl]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)-2-[(2S,4S,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]-3-[(2R,4S,5R,6S)-5-[(2R,4R,5S,6S)-5-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxypropanoyl]amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid
PubChem CID10558105
Molecular FormulaC57H89NO19
Molecular Weight1092.33 g/mol
Exact Mass1091.60
IUPAC Name(2E,4E,6E)-7-[5-[(4E,6E)-8-[[(2S)-2-[(2S,4S,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]-3-[(2R,4S,5R,6S)-5-[(2R,4R,5S,6S)-5-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxypropanoyl]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](OC)[C@H](O[C@@H]3C[C@@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](O)[C@H](C)O4)[C@H](C)O3)[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[C@H](O)C1(C)C
InChIInChI=1S/C57H89NO19/c1-13-14-17-24-46-56(7,8)45(60)31-57(65,77-46)38(55(64)58-26-21-20-22-33(2)52(69-12)34(3)41-27-39(59)40(74-41)23-18-15-16-19-25-47(61)62)32-70-48-29-43(67-10)53(36(5)72-48)76-50-30-44(68-11)54(37(6)73-50)75-49-28-42(66-9)51(63)35(4)71-49/h13-25,34-46,48-54,59-60,63,65H,26-32H2,1-12H3,(H,58,64)(H,61,62)/b14-13-,16-15+,21-20+,23-18+,24-17+,25-19+,33-22+/t34?,35-,36-,37-,38+,39?,40?,41?,42-,43-,44+,45-,46-,48+,49-,50+,51+,52?,53+,54-,57-/m0/s1
InChIKeyGYALAKIKPRXBBB-XRFFAWBTSA-N
XLogP4.74
TPSA258.08 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.33
LogP ≤ 54.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

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)-2-[(2S,4S,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]-3-[(2R,4S,5R,6S)-5-[(2R,4R,5S,6S)-5-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxypropanoyl]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)-2-[(2S,4S,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]-3-[(2R,4S,5R,6S)-5-[(2R,4R,5S,6S)-5-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxypropanoyl]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)-2-[(2S,4S,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]-3-[(2R,4S,5R,6S)-5-[(2R,4R,5S,6S)-5-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxypropanoyl]amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid (CID 10558105) is (2E,4E,6E)-7-[5-[(4E,6E)-8-[[(2S)-2-[(2S,4S,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]-3-[(2R,4S,5R,6S)-5-[(2R,4R,5S,6S)-5-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxypropanoyl]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)-2-[(2S,4S,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]-3-[(2R,4S,5R,6S)-5-[(2R,4R,5S,6S)-5-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxypropanoyl]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)-2-[(2S,4S,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]-3-[(2R,4S,5R,6S)-5-[(2R,4R,5S,6S)-5-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxypropanoyl]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](OC)[C@H](O[C@@H]3C[C@@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](O)[C@H](C)O4)[C@H](C)O3)[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[C@H](O)C1(C)C.
What is the InChIKey of (2E,4E,6E)-7-[5-[(4E,6E)-8-[[(2S)-2-[(2S,4S,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]-3-[(2R,4S,5R,6S)-5-[(2R,4R,5S,6S)-5-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxypropanoyl]amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid?
The InChIKey is GYALAKIKPRXBBB-XRFFAWBTSA-N. The full InChI is InChI=1S/C57H89NO19/c1-13-14-17-24-46-56(7,8)45(60)31-57(65,77-46)38(55(64)58-26-21-20-22-33(2)52(69-12)34(3)41-27-39(59)40(74-41)23-18-15-16-19-25-47(61)62)32-70-48-29-43(67-10)53(36(5)72-48)76-50-30-44(68-11)54(37(6)73-50)75-49-28-42(66-9)51(63)35(4)71-49/h13-25,34-46,48-54,59-60,63,65H,26-32H2,1-12H3,(H,58,64)(H,61,62)/b14-13-,16-15+,21-20+,23-18+,24-17+,25-19+,33-22+/t34?,35-,36-,37-,38+,39?,40?,41?,42-,43-,44+,45-,46-,48+,49-,50+,51+,52?,53+,54-,57-/m0/s1.
What are the key properties of (2E,4E,6E)-7-[5-[(4E,6E)-8-[[(2S)-2-[(2S,4S,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]-3-[(2R,4S,5R,6S)-5-[(2R,4R,5S,6S)-5-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxypropanoyl]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)-2-[(2S,4S,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]-3-[(2R,4S,5R,6S)-5-[(2R,4R,5S,6S)-5-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxypropanoyl]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 1092.33 g/mol, XLogP of 4.74, 25 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7-[5-[(4E,6E)-8-[[(2S)-2-[(2S,4S,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]-3-[(2R,4S,5R,6S)-5-[(2R,4R,5S,6S)-5-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxypropanoyl]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 10558105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).