6-[6-[3-[6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-(4,5-dimethyl-2-oxooxolan-3-yl)-2-methylhepta-2,4-dienamide

C72H115NO32 — CID 162822916

About 6-[6-[3-[6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-(4,5-dimethyl-2-oxooxolan-3-yl)-2-methylhepta-2,4-dienamide

6-[6-[3-[6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-(4,5-dimethyl-2-oxooxolan-3-yl)-2-methylhepta-2,4-dienamide (PubChem CID 162822916) has the molecular formula C72H115NO32 and a molecular weight of 1506.69 g/mol. Its IUPAC name is 6-[6-[3-[6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-(4,5-dimethyl-2-oxooxolan-3-yl)-2-methylhepta-2,4-dienamide.

Molecular Properties

• Compound Name: 6-[6-[3-[6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-(4,5-dimethyl-2-oxooxolan-3-yl)-2-methylhepta-2,4-dienamide
• PubChem CID: 162822916
• Molecular Formula: C72H115NO32
• Molecular Weight: 1506.69 g/mol
• Exact Mass: 1505.74
• IUPAC Name: 6-[6-[3-[6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-(4,5-dimethyl-2-oxooxolan-3-yl)-2-methylhepta-2,4-dienamide
• SMILES: CC(=CC=CC(C)C1CCC2(C)C3CCC4C(C)(C)C(OC5OC(CO)C(OC6OC(C)C(O)C(O)C6O)C(O)C5OC5OC(COC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5OC5OC(C)C(O)C(O)C5O)CCC45CC35CCC12C)C(=O)NC1C(=O)OC(C)C1C
• InChI: InChI=1S/C72H115NO32/c1-27(12-11-13-28(2)60(91)73-41-29(3)30(4)94-61(41)92)33-16-18-70(10)39-15-14-38-68(7,8)40(17-19-71(38)26-72(39,71)21-20-69(33,70)9)101-66-59(55(90)56(36(24-76)99-66)102-62-52(87)47(82)42(77)31(5)95-62)105-67-58(104-63-53(88)48(83)43(78)32(6)96-63)51(86)46(81)37(100-67)25-93-65-57(50(85)45(80)35(23-75)98-65)103-64-54(89)49(84)44(79)34(22-74)97-64/h11-13,27,29-59,62-67,74-90H,14-26H2,1-10H3,(H,73,91)
• InChIKey: SWDLROQBTZGBCL-UHFFFAOYSA-N
• XLogP: -4.01
• TPSA: 510.07 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 32
• Rotatable Bonds: 21
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1506.69
LogP ≤ 5	-4.01
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-[3-[6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-(4,5-dimethyl-2-oxooxolan-3-yl)-2-methylhepta-2,4-dienamide?

The IUPAC name of 6-[6-[3-[6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-(4,5-dimethyl-2-oxooxolan-3-yl)-2-methylhepta-2,4-dienamide (CID 162822916) is 6-[6-[3-[6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-(4,5-dimethyl-2-oxooxolan-3-yl)-2-methylhepta-2,4-dienamide.

What is the SMILES notation for 6-[6-[3-[6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-(4,5-dimethyl-2-oxooxolan-3-yl)-2-methylhepta-2,4-dienamide?

The canonical SMILES for 6-[6-[3-[6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-(4,5-dimethyl-2-oxooxolan-3-yl)-2-methylhepta-2,4-dienamide is CC(=CC=CC(C)C1CCC2(C)C3CCC4C(C)(C)C(OC5OC(CO)C(OC6OC(C)C(O)C(O)C6O)C(O)C5OC5OC(COC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5OC5OC(C)C(O)C(O)C5O)CCC45CC35CCC12C)C(=O)NC1C(=O)OC(C)C1C.

What is the InChIKey of 6-[6-[3-[6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-(4,5-dimethyl-2-oxooxolan-3-yl)-2-methylhepta-2,4-dienamide?

The InChIKey is SWDLROQBTZGBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H115NO32/c1-27(12-11-13-28(2)60(91)73-41-29(3)30(4)94-61(41)92)33-16-18-70(10)39-15-14-38-68(7,8)40(17-19-71(38)26-72(39,71)21-20-69(33,70)9)101-66-59(55(90)56(36(24-76)99-66)102-62-52(87)47(82)42(77)31(5)95-62)105-67-58(104-63-53(88)48(83)43(78)32(6)96-63)51(86)46(81)37(100-67)25-93-65-57(50(85)45(80)35(23-75)98-65)103-64-54(89)49(84)44(79)34(22-74)97-64/h11-13,27,29-59,62-67,74-90H,14-26H2,1-10H3,(H,73,91).

What are the key properties of 6-[6-[3-[6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-(4,5-dimethyl-2-oxooxolan-3-yl)-2-methylhepta-2,4-dienamide?

6-[6-[3-[6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-(4,5-dimethyl-2-oxooxolan-3-yl)-2-methylhepta-2,4-dienamide has a molecular weight of 1506.69 g/mol, XLogP of -4.01, 21 rotatable bonds, 18 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[3-[6-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-(4,5-dimethyl-2-oxooxolan-3-yl)-2-methylhepta-2,4-dienamide is sourced from PubChem (CID 162822916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).