21-[2,4-dihydroxy-6-[2-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-10-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-17,20-dihydroxy-18-methoxy-3,5,9,13-tetramethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one

C57H94O21 — CID 163170072

About 21-[2,4-dihydroxy-6-[2-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-10-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-17,20-dihydroxy-18-methoxy-3,5,9,13-tetramethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one

21-[2,4-dihydroxy-6-[2-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-10-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-17,20-dihydroxy-18-methoxy-3,5,9,13-tetramethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one (PubChem CID 163170072) has the molecular formula C57H94O21 and a molecular weight of 1115.36 g/mol. Its IUPAC name is 21-[2,4-dihydroxy-6-[2-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-10-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-17,20-dihydroxy-18-methoxy-3,5,9,13-tetramethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one.

Molecular Properties

• Compound Name: 21-[2,4-dihydroxy-6-[2-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-10-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-17,20-dihydroxy-18-methoxy-3,5,9,13-tetramethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one
• PubChem CID: 163170072
• Molecular Formula: C57H94O21
• Molecular Weight: 1115.36 g/mol
• Exact Mass: 1114.63
• IUPAC Name: 21-[2,4-dihydroxy-6-[2-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-10-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-17,20-dihydroxy-18-methoxy-3,5,9,13-tetramethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one
• SMILES: COCC(CC1OC(O)(C2OC(=O)C(C)=CC(C)=CC=CC(C)C(OC3OC(C)C(OC)C(O)C3O)C=CC(C)=CCCC(O)C(OC)CC2O)C(C)C(O)C1C)OC1CC(C)(O)C(OC2CC(OC)C(O)C(C)O2)C(C)O1
• InChI: InChI=1S/C57H94O21/c1-29-17-16-20-39(58)43(68-12)25-40(59)53(77-54(64)32(4)23-30(2)18-15-19-31(3)41(22-21-29)75-55-50(63)49(62)51(70-14)36(8)73-55)57(66)34(6)47(60)33(5)42(78-57)24-38(28-67-11)74-46-27-56(10,65)52(37(9)72-46)76-45-26-44(69-13)48(61)35(7)71-45/h15,17-19,21-23,31,33-53,55,58-63,65-66H,16,20,24-28H2,1-14H3
• InChIKey: UZRFBFAMZBHFFL-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 289.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.36
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 21-[2,4-dihydroxy-6-[2-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-10-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-17,20-dihydroxy-18-methoxy-3,5,9,13-tetramethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one?

The IUPAC name of 21-[2,4-dihydroxy-6-[2-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-10-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-17,20-dihydroxy-18-methoxy-3,5,9,13-tetramethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one (CID 163170072) is 21-[2,4-dihydroxy-6-[2-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-10-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-17,20-dihydroxy-18-methoxy-3,5,9,13-tetramethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one.

What is the SMILES notation for 21-[2,4-dihydroxy-6-[2-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-10-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-17,20-dihydroxy-18-methoxy-3,5,9,13-tetramethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one?

The canonical SMILES for 21-[2,4-dihydroxy-6-[2-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-10-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-17,20-dihydroxy-18-methoxy-3,5,9,13-tetramethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one is COCC(CC1OC(O)(C2OC(=O)C(C)=CC(C)=CC=CC(C)C(OC3OC(C)C(OC)C(O)C3O)C=CC(C)=CCCC(O)C(OC)CC2O)C(C)C(O)C1C)OC1CC(C)(O)C(OC2CC(OC)C(O)C(C)O2)C(C)O1.

What is the InChIKey of 21-[2,4-dihydroxy-6-[2-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-10-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-17,20-dihydroxy-18-methoxy-3,5,9,13-tetramethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one?

The InChIKey is UZRFBFAMZBHFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H94O21/c1-29-17-16-20-39(58)43(68-12)25-40(59)53(77-54(64)32(4)23-30(2)18-15-19-31(3)41(22-21-29)75-55-50(63)49(62)51(70-14)36(8)73-55)57(66)34(6)47(60)33(5)42(78-57)24-38(28-67-11)74-46-27-56(10,65)52(37(9)72-46)76-45-26-44(69-13)48(61)35(7)71-45/h15,17-19,21-23,31,33-53,55,58-63,65-66H,16,20,24-28H2,1-14H3.

What are the key properties of 21-[2,4-dihydroxy-6-[2-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-10-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-17,20-dihydroxy-18-methoxy-3,5,9,13-tetramethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one?

21-[2,4-dihydroxy-6-[2-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-10-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-17,20-dihydroxy-18-methoxy-3,5,9,13-tetramethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one has a molecular weight of 1115.36 g/mol, XLogP of 3.20, 14 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[2,4-dihydroxy-6-[2-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-10-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-17,20-dihydroxy-18-methoxy-3,5,9,13-tetramethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one is sourced from PubChem (CID 163170072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).