(3E,5Z,7E,9S,10S,11E,13E,15E,17S,18R,20S)-20-[(1R)-1-[(2R,3S,4S,5R,6S)-5-[(2S,4S,5S,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-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

C59H96O22 — CID 162982831

About (3E,5Z,7E,9S,10S,11E,13E,15E,17S,18R,20S)-20-[(1R)-1-[(2R,3S,4S,5R,6S)-5-[(2S,4S,5S,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-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,5Z,7E,9S,10S,11E,13E,15E,17S,18R,20S)-20-[(1R)-1-[(2R,3S,4S,5R,6S)-5-[(2S,4S,5S,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-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 162982831) has the molecular formula C59H96O22 and a molecular weight of 1157.39 g/mol. Its IUPAC name is (3E,5Z,7E,9S,10S,11E,13E,15E,17S,18R,20S)-20-[(1R)-1-[(2R,3S,4S,5R,6S)-5-[(2S,4S,5S,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-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,5Z,7E,9S,10S,11E,13E,15E,17S,18R,20S)-20-[(1R)-1-[(2R,3S,4S,5R,6S)-5-[(2S,4S,5S,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-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: 162982831
• Molecular Formula: C59H96O22
• Molecular Weight: 1157.39 g/mol
• Exact Mass: 1156.64
• IUPAC Name: (3E,5Z,7E,9S,10S,11E,13E,15E,17S,18R,20S)-20-[(1R)-1-[(2R,3S,4S,5R,6S)-5-[(2S,4S,5S,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-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
• SMILES: COCCC[C@@H]1O[C@](O)([C@H](C)[C@@H]2C[C@@H](OC)[C@@H](O)/C=C(C)/C=C(C)/C=C(\C)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](C)/C=C(C)/C=C(OC)/C=C(\C)C(=O)O2)[C@@H](OC)[C@H](O)[C@@]1(C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](C)O1
• InChI: InChI=1S/C59H96O22/c1-29-20-30(2)24-40(60)43(72-15)27-42(77-55(67)34(6)25-39(71-14)23-31(3)22-33(5)50(32(4)21-29)79-56-49(64)48(63)47(62)36(8)76-56)35(7)59(69)54(73-16)53(66)58(12,44(80-59)18-17-19-70-13)81-45-26-41(61)51(37(9)74-45)78-46-28-57(11,68)52(65)38(10)75-46/h20-25,33,35-38,40-54,56,60-66,68-69H,17-19,26-28H2,1-16H3/b29-20+,30-24+,31-22+,32-21+,34-25+,39-23-/t33-,35+,36-,37+,38+,40-,41-,42-,43+,44-,45-,46-,47-,48+,49-,50+,51+,52+,53-,54-,56-,57+,58-,59+/m0/s1
• InChIKey: QVIWDCUKIZPUBD-NPBHXPNLSA-N
• XLogP: 3.22
• TPSA: 309.90 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.39
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,5Z,7E,9S,10S,11E,13E,15E,17S,18R,20S)-20-[(1R)-1-[(2R,3S,4S,5R,6S)-5-[(2S,4S,5S,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-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,5Z,7E,9S,10S,11E,13E,15E,17S,18R,20S)-20-[(1R)-1-[(2R,3S,4S,5R,6S)-5-[(2S,4S,5S,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-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 162982831) is (3E,5Z,7E,9S,10S,11E,13E,15E,17S,18R,20S)-20-[(1R)-1-[(2R,3S,4S,5R,6S)-5-[(2S,4S,5S,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-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,5Z,7E,9S,10S,11E,13E,15E,17S,18R,20S)-20-[(1R)-1-[(2R,3S,4S,5R,6S)-5-[(2S,4S,5S,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-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,5Z,7E,9S,10S,11E,13E,15E,17S,18R,20S)-20-[(1R)-1-[(2R,3S,4S,5R,6S)-5-[(2S,4S,5S,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-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 COCCC[C@@H]1O[C@](O)([C@H](C)[C@@H]2C[C@@H](OC)[C@@H](O)/C=C(C)/C=C(C)/C=C(\C)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](C)/C=C(C)/C=C(OC)/C=C(\C)C(=O)O2)[C@@H](OC)[C@H](O)[C@@]1(C)O[C@H]1C[C@H](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,5Z,7E,9S,10S,11E,13E,15E,17S,18R,20S)-20-[(1R)-1-[(2R,3S,4S,5R,6S)-5-[(2S,4S,5S,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-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 QVIWDCUKIZPUBD-NPBHXPNLSA-N. The full InChI is InChI=1S/C59H96O22/c1-29-20-30(2)24-40(60)43(72-15)27-42(77-55(67)34(6)25-39(71-14)23-31(3)22-33(5)50(32(4)21-29)79-56-49(64)48(63)47(62)36(8)76-56)35(7)59(69)54(73-16)53(66)58(12,44(80-59)18-17-19-70-13)81-45-26-41(61)51(37(9)74-45)78-46-28-57(11,68)52(65)38(10)75-46/h20-25,33,35-38,40-54,56,60-66,68-69H,17-19,26-28H2,1-16H3/b29-20+,30-24+,31-22+,32-21+,34-25+,39-23-/t33-,35+,36-,37+,38+,40-,41-,42-,43+,44-,45-,46-,47-,48+,49-,50+,51+,52+,53-,54-,56-,57+,58-,59+/m0/s1.

What are the key properties of (3E,5Z,7E,9S,10S,11E,13E,15E,17S,18R,20S)-20-[(1R)-1-[(2R,3S,4S,5R,6S)-5-[(2S,4S,5S,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-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,5Z,7E,9S,10S,11E,13E,15E,17S,18R,20S)-20-[(1R)-1-[(2R,3S,4S,5R,6S)-5-[(2S,4S,5S,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-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 1157.39 g/mol, XLogP of 3.22, 15 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5Z,7E,9S,10S,11E,13E,15E,17S,18R,20S)-20-[(1R)-1-[(2R,3S,4S,5R,6S)-5-[(2S,4S,5S,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-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 162982831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).