(3E,5Z,7E,11E,13E,15E)-20-[1-[5-[5-(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-methoxy-3,7,9,11,13,15,18-heptamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one

C59H96O21 — CID 139585063

About (3E,5Z,7E,11E,13E,15E)-20-[1-[5-[5-(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-methoxy-3,7,9,11,13,15,18-heptamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one

(3E,5Z,7E,11E,13E,15E)-20-[1-[5-[5-(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-methoxy-3,7,9,11,13,15,18-heptamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one (PubChem CID 139585063) has the molecular formula C59H96O21 and a molecular weight of 1141.40 g/mol. Its IUPAC name is (3E,5Z,7E,11E,13E,15E)-20-[1-[5-[5-(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-methoxy-3,7,9,11,13,15,18-heptamethyl-10-(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,11E,13E,15E)-20-[1-[5-[5-(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-methoxy-3,7,9,11,13,15,18-heptamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one
• PubChem CID: 139585063
• Molecular Formula: C59H96O21
• Molecular Weight: 1141.40 g/mol
• Exact Mass: 1140.64
• IUPAC Name: (3E,5Z,7E,11E,13E,15E)-20-[1-[5-[5-(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-methoxy-3,7,9,11,13,15,18-heptamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one
• SMILES: COCCCC1OC(O)(C(C)C2CC(C)C(O)/C=C(C)/C=C(C)/C=C(\C)C(OC3OC(C)C(O)C(O)C3O)C(C)/C=C(C)/C=C(OC)/C=C(\C)C(=O)O2)C(OC)C(O)C1(C)OC1CC(O)C(OC2CC(C)(O)C(O)C(C)O2)C(C)O1
• InChI: InChI=1S/C59H96O21/c1-29-20-30(2)24-41(60)32(4)26-43(76-55(67)35(7)25-40(71-15)23-31(3)22-34(6)50(33(5)21-29)78-56-49(64)48(63)47(62)37(9)75-56)36(8)59(69)54(72-16)53(66)58(13,44(79-59)18-17-19-70-14)80-45-27-42(61)51(38(10)73-45)77-46-28-57(12,68)52(65)39(11)74-46/h20-25,32,34,36-39,41-54,56,60-66,68-69H,17-19,26-28H2,1-16H3/b29-20+,30-24+,31-22+,33-21+,35-25+,40-23-
• InChIKey: UFQXWTGALYJGHM-XOVDYNHBSA-N
• XLogP: 3.84
• TPSA: 300.67 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.40
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

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,11E,13E,15E)-20-[1-[5-[5-(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-methoxy-3,7,9,11,13,15,18-heptamethyl-10-(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,11E,13E,15E)-20-[1-[5-[5-(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-methoxy-3,7,9,11,13,15,18-heptamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one (CID 139585063) is (3E,5Z,7E,11E,13E,15E)-20-[1-[5-[5-(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-methoxy-3,7,9,11,13,15,18-heptamethyl-10-(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,11E,13E,15E)-20-[1-[5-[5-(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-methoxy-3,7,9,11,13,15,18-heptamethyl-10-(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,11E,13E,15E)-20-[1-[5-[5-(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-methoxy-3,7,9,11,13,15,18-heptamethyl-10-(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(C)C(O)/C=C(C)/C=C(C)/C=C(\C)C(OC3OC(C)C(O)C(O)C3O)C(C)/C=C(C)/C=C(OC)/C=C(\C)C(=O)O2)C(OC)C(O)C1(C)OC1CC(O)C(OC2CC(C)(O)C(O)C(C)O2)C(C)O1.

What is the InChIKey of (3E,5Z,7E,11E,13E,15E)-20-[1-[5-[5-(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-methoxy-3,7,9,11,13,15,18-heptamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one?

The InChIKey is UFQXWTGALYJGHM-XOVDYNHBSA-N. The full InChI is InChI=1S/C59H96O21/c1-29-20-30(2)24-41(60)32(4)26-43(76-55(67)35(7)25-40(71-15)23-31(3)22-34(6)50(33(5)21-29)78-56-49(64)48(63)47(62)37(9)75-56)36(8)59(69)54(72-16)53(66)58(13,44(79-59)18-17-19-70-14)80-45-27-42(61)51(38(10)73-45)77-46-28-57(12,68)52(65)39(11)74-46/h20-25,32,34,36-39,41-54,56,60-66,68-69H,17-19,26-28H2,1-16H3/b29-20+,30-24+,31-22+,33-21+,35-25+,40-23-.

What are the key properties of (3E,5Z,7E,11E,13E,15E)-20-[1-[5-[5-(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-methoxy-3,7,9,11,13,15,18-heptamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one?

(3E,5Z,7E,11E,13E,15E)-20-[1-[5-[5-(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-methoxy-3,7,9,11,13,15,18-heptamethyl-10-(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 1141.40 g/mol, XLogP of 3.84, 14 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5Z,7E,11E,13E,15E)-20-[1-[5-[5-(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-methoxy-3,7,9,11,13,15,18-heptamethyl-10-(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 139585063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).