6-[[2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-(2-methylbut-2-enoyloxy)-22-(3-phenylprop-2-enoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[3-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

C74H110O32 — CID 72823919

About 6-[[2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-(2-methylbut-2-enoyloxy)-22-(3-phenylprop-2-enoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[3-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

6-[[2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-(2-methylbut-2-enoyloxy)-22-(3-phenylprop-2-enoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[3-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 72823919) has the molecular formula C74H110O32 and a molecular weight of 1511.66 g/mol. Its IUPAC name is 6-[[2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-(2-methylbut-2-enoyloxy)-22-(3-phenylprop-2-enoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[3-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-(2-methylbut-2-enoyloxy)-22-(3-phenylprop-2-enoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[3-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 72823919
• Molecular Formula: C74H110O32
• Molecular Weight: 1511.66 g/mol
• Exact Mass: 1510.70
• IUPAC Name: 6-[[2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-(2-methylbut-2-enoyloxy)-22-(3-phenylprop-2-enoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[3-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: CC=C(C)C(=O)OC1C(OC(=O)C=Cc2ccccc2)C23C(O)CC4(C)C5(C)CCC6C(C)(C)C(OC7OC(C(=O)O)C(O)C(OC8OC(CO)C(O)C(O)C8OC8OC(C)C(O)C(O)C8OC8OC(C)C(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)CCC6(C)C5CCC4(OC2O)C3CC1(C)C
• InChI: InChI=1S/C74H110O32/c1-12-30(2)61(92)105-58-59(99-41(78)19-18-33-16-14-13-15-17-33)74-38(26-68(58,5)6)73(106-67(74)93)25-21-37-70(9)23-22-40(69(7,8)36(70)20-24-71(37,10)72(73,11)27-39(74)77)98-66-57(104-63-51(88)47(84)44(81)34(28-75)96-63)53(52(89)54(101-66)60(90)91)100-65-56(49(86)45(82)35(29-76)97-65)103-64-55(48(85)43(80)32(4)95-64)102-62-50(87)46(83)42(79)31(3)94-62/h12-19,31-32,34-40,42-59,62-67,75-77,79-89,93H,20-29H2,1-11H3,(H,90,91)
• InChIKey: JFWFXEOYRZGWQD-UHFFFAOYSA-N
• XLogP: -1.34
• TPSA: 494.88 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 31
• Rotatable Bonds: 18
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1511.66
LogP ≤ 5	-1.34
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-(2-methylbut-2-enoyloxy)-22-(3-phenylprop-2-enoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[3-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of 6-[[2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-(2-methylbut-2-enoyloxy)-22-(3-phenylprop-2-enoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[3-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (CID 72823919) is 6-[[2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-(2-methylbut-2-enoyloxy)-22-(3-phenylprop-2-enoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[3-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[[2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-(2-methylbut-2-enoyloxy)-22-(3-phenylprop-2-enoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[3-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[[2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-(2-methylbut-2-enoyloxy)-22-(3-phenylprop-2-enoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[3-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is CC=C(C)C(=O)OC1C(OC(=O)C=Cc2ccccc2)C23C(O)CC4(C)C5(C)CCC6C(C)(C)C(OC7OC(C(=O)O)C(O)C(OC8OC(CO)C(O)C(O)C8OC8OC(C)C(O)C(O)C8OC8OC(C)C(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)CCC6(C)C5CCC4(OC2O)C3CC1(C)C.

What is the InChIKey of 6-[[2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-(2-methylbut-2-enoyloxy)-22-(3-phenylprop-2-enoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[3-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is JFWFXEOYRZGWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H110O32/c1-12-30(2)61(92)105-58-59(99-41(78)19-18-33-16-14-13-15-17-33)74-38(26-68(58,5)6)73(106-67(74)93)25-21-37-70(9)23-22-40(69(7,8)36(70)20-24-71(37,10)72(73,11)27-39(74)77)98-66-57(104-63-51(88)47(84)44(81)34(28-75)96-63)53(52(89)54(101-66)60(90)91)100-65-56(49(86)45(82)35(29-76)97-65)103-64-55(48(85)43(80)32(4)95-64)102-62-50(87)46(83)42(79)31(3)94-62/h12-19,31-32,34-40,42-59,62-67,75-77,79-89,93H,20-29H2,1-11H3,(H,90,91).

What are the key properties of 6-[[2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-(2-methylbut-2-enoyloxy)-22-(3-phenylprop-2-enoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[3-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

6-[[2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-(2-methylbut-2-enoyloxy)-22-(3-phenylprop-2-enoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[3-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 1511.66 g/mol, XLogP of -1.34, 18 rotatable bonds, 16 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-(2-methylbut-2-enoyloxy)-22-(3-phenylprop-2-enoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[3-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 72823919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).