(3E,5E,7E,11E,13E,15E)-20-[1-[5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-17-hydroxy-5,18-dimethoxy-3,7,9,11,13,15-hexamethyl-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one

C60H98O22 — CID 102425308

IUPAC(3E,5E,7E,11E,13E,15E)-20-[1-[5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-17-hydroxy-5,18-dimethoxy-3,7,9,11,13,15-hexamethyl-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one
SMILESCOCCCC1OC(O)(C(C)C2CC(OC)C(O)/C=C(C)/C=C(C)/C=C(\C)C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)C(C)/C=C(C)/C=C(OC)\C=C(/C)C(=O)O2)C(OC)C(O)C1(C)O[C@H]1C[C@](C)(O)[C@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](C)O1
InChIInChI=1S/C60H98O22/c1-30-21-31(2)25-41(61)43(73-16)27-42(78-55(67)35(6)26-40(72-15)24-32(3)23-34(5)50(33(4)22-30)80-56-49(64)48(63)47(62)37(8)77-56)36(7)60(70)54(74-17)52(66)59(13,44(81-60)19-18-20-71-14)82-46-29-58(12,69)53(39(10)76-46)79-45-28-57(11,68)51(65)38(9)75-45/h21-26,34,36-39,41-54,56,61-66,68-70H,18-20,27-29H2,1-17H3/b30-21+,31-25+,32-23+,33-22+,35-26+,40-24+/t34?,36?,37-,38+,39+,41?,42?,43?,44?,45-,46-,47-,48+,49-,50?,51+,52?,53+,54?,56-,57+,58-,59?,60?/m0/s1
InChIKeyREJYSNKIJPTUDS-QVOOADOQSA-N
MW1171.42 g/mol
LogP3.61
Rot. Bonds15

About (3E,5E,7E,11E,13E,15E)-20-[1-[5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-17-hydroxy-5,18-dimethoxy-3,7,9,11,13,15-hexamethyl-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one

(3E,5E,7E,11E,13E,15E)-20-[1-[5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-17-hydroxy-5,18-dimethoxy-3,7,9,11,13,15-hexamethyl-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one (PubChem CID 102425308) has the molecular formula C60H98O22 and a molecular weight of 1171.42 g/mol. Its IUPAC name is (3E,5E,7E,11E,13E,15E)-20-[1-[5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-17-hydroxy-5,18-dimethoxy-3,7,9,11,13,15-hexamethyl-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one.

Molecular Properties

Compound Name(3E,5E,7E,11E,13E,15E)-20-[1-[5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-17-hydroxy-5,18-dimethoxy-3,7,9,11,13,15-hexamethyl-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one
PubChem CID102425308
Molecular FormulaC60H98O22
Molecular Weight1171.42 g/mol
Exact Mass1170.65
IUPAC Name(3E,5E,7E,11E,13E,15E)-20-[1-[5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-17-hydroxy-5,18-dimethoxy-3,7,9,11,13,15-hexamethyl-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one
SMILESCOCCCC1OC(O)(C(C)C2CC(OC)C(O)/C=C(C)/C=C(C)/C=C(\C)C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)C(C)/C=C(C)/C=C(OC)\C=C(/C)C(=O)O2)C(OC)C(O)C1(C)O[C@H]1C[C@](C)(O)[C@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](C)O1
InChIInChI=1S/C60H98O22/c1-30-21-31(2)25-41(61)43(73-16)27-42(78-55(67)35(6)26-40(72-15)24-32(3)23-34(5)50(33(4)22-30)80-56-49(64)48(63)47(62)37(8)77-56)36(7)60(70)54(74-17)52(66)59(13,44(81-60)19-18-20-71-14)82-46-29-58(12,69)53(39(10)76-46)79-45-28-57(11,68)51(65)38(9)75-45/h21-26,34,36-39,41-54,56,61-66,68-70H,18-20,27-29H2,1-17H3/b30-21+,31-25+,32-23+,33-22+,35-26+,40-24+/t34?,36?,37-,38+,39+,41?,42?,43?,44?,45-,46-,47-,48+,49-,50?,51+,52?,53+,54?,56-,57+,58-,59?,60?/m0/s1
InChIKeyREJYSNKIJPTUDS-QVOOADOQSA-N
XLogP3.61
TPSA309.90 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.42
LogP ≤ 53.61
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze (3E,5E,7E,11E,13E,15E)-20-[1-[5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-17-hydroxy-5,18-dimethoxy-3,7,9,11,13,15-hexamethyl-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E,11E,13E,15E)-20-[1-[5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-17-hydroxy-5,18-dimethoxy-3,7,9,11,13,15-hexamethyl-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one?
The IUPAC name of (3E,5E,7E,11E,13E,15E)-20-[1-[5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-17-hydroxy-5,18-dimethoxy-3,7,9,11,13,15-hexamethyl-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one (CID 102425308) is (3E,5E,7E,11E,13E,15E)-20-[1-[5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-17-hydroxy-5,18-dimethoxy-3,7,9,11,13,15-hexamethyl-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one.
What is the SMILES notation for (3E,5E,7E,11E,13E,15E)-20-[1-[5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-17-hydroxy-5,18-dimethoxy-3,7,9,11,13,15-hexamethyl-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one?
The canonical SMILES for (3E,5E,7E,11E,13E,15E)-20-[1-[5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-17-hydroxy-5,18-dimethoxy-3,7,9,11,13,15-hexamethyl-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one is COCCCC1OC(O)(C(C)C2CC(OC)C(O)/C=C(C)/C=C(C)/C=C(\C)C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)C(C)/C=C(C)/C=C(OC)\C=C(/C)C(=O)O2)C(OC)C(O)C1(C)O[C@H]1C[C@](C)(O)[C@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](C)O1.
What is the InChIKey of (3E,5E,7E,11E,13E,15E)-20-[1-[5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-17-hydroxy-5,18-dimethoxy-3,7,9,11,13,15-hexamethyl-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one?
The InChIKey is REJYSNKIJPTUDS-QVOOADOQSA-N. The full InChI is InChI=1S/C60H98O22/c1-30-21-31(2)25-41(61)43(73-16)27-42(78-55(67)35(6)26-40(72-15)24-32(3)23-34(5)50(33(4)22-30)80-56-49(64)48(63)47(62)37(8)77-56)36(7)60(70)54(74-17)52(66)59(13,44(81-60)19-18-20-71-14)82-46-29-58(12,69)53(39(10)76-46)79-45-28-57(11,68)51(65)38(9)75-45/h21-26,34,36-39,41-54,56,61-66,68-70H,18-20,27-29H2,1-17H3/b30-21+,31-25+,32-23+,33-22+,35-26+,40-24+/t34?,36?,37-,38+,39+,41?,42?,43?,44?,45-,46-,47-,48+,49-,50?,51+,52?,53+,54?,56-,57+,58-,59?,60?/m0/s1.
What are the key properties of (3E,5E,7E,11E,13E,15E)-20-[1-[5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-17-hydroxy-5,18-dimethoxy-3,7,9,11,13,15-hexamethyl-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one?
(3E,5E,7E,11E,13E,15E)-20-[1-[5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-17-hydroxy-5,18-dimethoxy-3,7,9,11,13,15-hexamethyl-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one has a molecular weight of 1171.42 g/mol, XLogP of 3.61, 15 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E,11E,13E,15E)-20-[1-[5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-17-hydroxy-5,18-dimethoxy-3,7,9,11,13,15-hexamethyl-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one is sourced from PubChem (CID 102425308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).