4-[2-[[20-[[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]-hydroxymethyl]-17-hydroxy-18-methoxy-3,5,7,9,13-pentamethyl-2-oxo-1-oxacycloicosa-3,5,7,11,13-pentaen-10-yl]oxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl]oxy-4-oxobutanoic acid

C62H100O24 — CID 139587988

About 4-[2-[[20-[[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]-hydroxymethyl]-17-hydroxy-18-methoxy-3,5,7,9,13-pentamethyl-2-oxo-1-oxacycloicosa-3,5,7,11,13-pentaen-10-yl]oxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl]oxy-4-oxobutanoic acid

4-[2-[[20-[[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]-hydroxymethyl]-17-hydroxy-18-methoxy-3,5,7,9,13-pentamethyl-2-oxo-1-oxacycloicosa-3,5,7,11,13-pentaen-10-yl]oxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl]oxy-4-oxobutanoic acid (PubChem CID 139587988) has the molecular formula C62H100O24 and a molecular weight of 1229.46 g/mol. Its IUPAC name is 4-[2-[[20-[[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]-hydroxymethyl]-17-hydroxy-18-methoxy-3,5,7,9,13-pentamethyl-2-oxo-1-oxacycloicosa-3,5,7,11,13-pentaen-10-yl]oxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl]oxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[20-[[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]-hydroxymethyl]-17-hydroxy-18-methoxy-3,5,7,9,13-pentamethyl-2-oxo-1-oxacycloicosa-3,5,7,11,13-pentaen-10-yl]oxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl]oxy-4-oxobutanoic acid
• PubChem CID: 139587988
• Molecular Formula: C62H100O24
• Molecular Weight: 1229.46 g/mol
• Exact Mass: 1228.66
• IUPAC Name: 4-[2-[[20-[[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]-hydroxymethyl]-17-hydroxy-18-methoxy-3,5,7,9,13-pentamethyl-2-oxo-1-oxacycloicosa-3,5,7,11,13-pentaen-10-yl]oxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl]oxy-4-oxobutanoic acid
• SMILES: COCC(CC1OC(O)(C(O)C2CC(OC)C(O)CCC=C(C)C=CC(OC3OC(C)C(OC)C(O)C3OC(=O)CCC(=O)O)C(C)C=C(C)C=C(C)C=C(C)C(=O)O2)C(C)C(O)C1C)OC1CC(C)(O)C(OC2CC(OC)C(O)C(C)O2)C(C)O1
• InChI: InChI=1S/C62H100O24/c1-31-17-16-18-42(63)45(75-13)27-47(82-59(71)35(5)25-33(3)23-32(2)24-34(4)43(20-19-31)83-60-56(84-49(66)22-21-48(64)65)54(69)55(77-15)39(9)80-60)57(70)62(73)37(7)52(67)36(6)44(86-62)26-41(30-74-12)81-51-29-61(11,72)58(40(10)79-51)85-50-28-46(76-14)53(68)38(8)78-50/h17,19-20,23-25,34,36-47,50-58,60,63,67-70,72-73H,16,18,21-22,26-30H2,1-15H3,(H,64,65)
• InChIKey: XHVDIEWSKYALRW-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 333.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1229.46
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[20-[[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]-hydroxymethyl]-17-hydroxy-18-methoxy-3,5,7,9,13-pentamethyl-2-oxo-1-oxacycloicosa-3,5,7,11,13-pentaen-10-yl]oxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl]oxy-4-oxobutanoic acid?

The IUPAC name of 4-[2-[[20-[[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]-hydroxymethyl]-17-hydroxy-18-methoxy-3,5,7,9,13-pentamethyl-2-oxo-1-oxacycloicosa-3,5,7,11,13-pentaen-10-yl]oxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl]oxy-4-oxobutanoic acid (CID 139587988) is 4-[2-[[20-[[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]-hydroxymethyl]-17-hydroxy-18-methoxy-3,5,7,9,13-pentamethyl-2-oxo-1-oxacycloicosa-3,5,7,11,13-pentaen-10-yl]oxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl]oxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[2-[[20-[[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]-hydroxymethyl]-17-hydroxy-18-methoxy-3,5,7,9,13-pentamethyl-2-oxo-1-oxacycloicosa-3,5,7,11,13-pentaen-10-yl]oxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl]oxy-4-oxobutanoic acid?

The canonical SMILES for 4-[2-[[20-[[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]-hydroxymethyl]-17-hydroxy-18-methoxy-3,5,7,9,13-pentamethyl-2-oxo-1-oxacycloicosa-3,5,7,11,13-pentaen-10-yl]oxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl]oxy-4-oxobutanoic acid is COCC(CC1OC(O)(C(O)C2CC(OC)C(O)CCC=C(C)C=CC(OC3OC(C)C(OC)C(O)C3OC(=O)CCC(=O)O)C(C)C=C(C)C=C(C)C=C(C)C(=O)O2)C(C)C(O)C1C)OC1CC(C)(O)C(OC2CC(OC)C(O)C(C)O2)C(C)O1.

What is the InChIKey of 4-[2-[[20-[[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]-hydroxymethyl]-17-hydroxy-18-methoxy-3,5,7,9,13-pentamethyl-2-oxo-1-oxacycloicosa-3,5,7,11,13-pentaen-10-yl]oxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl]oxy-4-oxobutanoic acid?

The InChIKey is XHVDIEWSKYALRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H100O24/c1-31-17-16-18-42(63)45(75-13)27-47(82-59(71)35(5)25-33(3)23-32(2)24-34(4)43(20-19-31)83-60-56(84-49(66)22-21-48(64)65)54(69)55(77-15)39(9)80-60)57(70)62(73)37(7)52(67)36(6)44(86-62)26-41(30-74-12)81-51-29-61(11,72)58(40(10)79-51)85-50-28-46(76-14)53(68)38(8)78-50/h17,19-20,23-25,34,36-47,50-58,60,63,67-70,72-73H,16,18,21-22,26-30H2,1-15H3,(H,64,65).

What are the key properties of 4-[2-[[20-[[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]-hydroxymethyl]-17-hydroxy-18-methoxy-3,5,7,9,13-pentamethyl-2-oxo-1-oxacycloicosa-3,5,7,11,13-pentaen-10-yl]oxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl]oxy-4-oxobutanoic acid?

4-[2-[[20-[[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]-hydroxymethyl]-17-hydroxy-18-methoxy-3,5,7,9,13-pentamethyl-2-oxo-1-oxacycloicosa-3,5,7,11,13-pentaen-10-yl]oxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl]oxy-4-oxobutanoic acid has a molecular weight of 1229.46 g/mol, XLogP of 4.00, 19 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[20-[[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]-hydroxymethyl]-17-hydroxy-18-methoxy-3,5,7,9,13-pentamethyl-2-oxo-1-oxacycloicosa-3,5,7,11,13-pentaen-10-yl]oxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 139587988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).