[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8-[4,5-dihydroxy-3-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]oxy-12-hydroxy-4a,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylate

C47H76O19 — CID 163028440

About [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8-[4,5-dihydroxy-3-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]oxy-12-hydroxy-4a,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylate

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8-[4,5-dihydroxy-3-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]oxy-12-hydroxy-4a,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylate (PubChem CID 163028440) has the molecular formula C47H76O19 and a molecular weight of 945.11 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8-[4,5-dihydroxy-3-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]oxy-12-hydroxy-4a,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylate.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8-[4,5-dihydroxy-3-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]oxy-12-hydroxy-4a,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylate
• PubChem CID: 163028440
• Molecular Formula: C47H76O19
• Molecular Weight: 945.11 g/mol
• Exact Mass: 944.50
• IUPAC Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8-[4,5-dihydroxy-3-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]oxy-12-hydroxy-4a,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylate
• SMILES: CC(=O)C(C)CCC1(C(=O)OC2OC(CO)C(O)C(O)C2O)C=C2C(O)CC3C4(C)CCC(OC5OCC(O)C(O)C5OC5C(O)C(O)OC(CO)C5O)C(C)(C)C4CCC3(C)C2(C)CC1
• InChI: InChI=1S/C47H76O19/c1-21(22(2)50)8-13-47(42(60)66-40-35(57)34(56)32(54)26(18-48)63-40)15-14-45(6)23(17-47)24(51)16-29-44(5)11-10-30(43(3,4)28(44)9-12-46(29,45)7)64-41-38(31(53)25(52)20-61-41)65-37-33(55)27(19-49)62-39(59)36(37)58/h17,21,24-41,48-49,51-59H,8-16,18-20H2,1-7H3
• InChIKey: AHPNKQUUUMEGPU-UHFFFAOYSA-N
• XLogP: -0.68
• TPSA: 312.05 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.11
LogP ≤ 5	-0.68
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8-[4,5-dihydroxy-3-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]oxy-12-hydroxy-4a,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylate?

The IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8-[4,5-dihydroxy-3-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]oxy-12-hydroxy-4a,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylate (CID 163028440) is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8-[4,5-dihydroxy-3-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]oxy-12-hydroxy-4a,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylate.

What is the SMILES notation for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8-[4,5-dihydroxy-3-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]oxy-12-hydroxy-4a,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylate?

The canonical SMILES for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8-[4,5-dihydroxy-3-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]oxy-12-hydroxy-4a,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylate is CC(=O)C(C)CCC1(C(=O)OC2OC(CO)C(O)C(O)C2O)C=C2C(O)CC3C4(C)CCC(OC5OCC(O)C(O)C5OC5C(O)C(O)OC(CO)C5O)C(C)(C)C4CCC3(C)C2(C)CC1.

What is the InChIKey of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8-[4,5-dihydroxy-3-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]oxy-12-hydroxy-4a,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylate?

The InChIKey is AHPNKQUUUMEGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H76O19/c1-21(22(2)50)8-13-47(42(60)66-40-35(57)34(56)32(54)26(18-48)63-40)15-14-45(6)23(17-47)24(51)16-29-44(5)11-10-30(43(3,4)28(44)9-12-46(29,45)7)64-41-38(31(53)25(52)20-61-41)65-37-33(55)27(19-49)62-39(59)36(37)58/h17,21,24-41,48-49,51-59H,8-16,18-20H2,1-7H3.

What are the key properties of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8-[4,5-dihydroxy-3-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]oxy-12-hydroxy-4a,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylate?

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8-[4,5-dihydroxy-3-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]oxy-12-hydroxy-4a,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylate has a molecular weight of 945.11 g/mol, XLogP of -0.68, 12 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 8-[4,5-dihydroxy-3-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]oxy-12-hydroxy-4a,4b,7,7,10a-pentamethyl-2-(3-methyl-4-oxopentyl)-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylate is sourced from PubChem (CID 163028440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).