10-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one

C54H88O24 — CID 162997539

About 10-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one

10-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one (PubChem CID 162997539) has the molecular formula C54H88O24 and a molecular weight of 1121.27 g/mol. Its IUPAC name is 10-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one.

Molecular Properties

• Compound Name: 10-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one
• PubChem CID: 162997539
• Molecular Formula: C54H88O24
• Molecular Weight: 1121.27 g/mol
• Exact Mass: 1120.57
• IUPAC Name: 10-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one
• SMILES: CC1(C)CC(OC2OC(CO)C(O)C(O)C2O)C2(CO)C(=O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1
• InChI: InChI=1S/C54H88O24/c1-49(2)14-23-22-8-9-29-51(5)12-11-31(50(3,4)28(51)10-13-52(29,6)53(22,7)15-30(60)54(23,21-59)32(16-49)76-45-41(69)37(65)33(61)24(17-55)71-45)75-47-43(39(67)35(63)26(19-57)73-47)78-48-44(40(68)36(64)27(20-58)74-48)77-46-42(70)38(66)34(62)25(18-56)72-46/h8,23-29,31-48,55-59,61-70H,9-21H2,1-7H3
• InChIKey: LMTKTWLYNOYYDO-UHFFFAOYSA-N
• XLogP: -3.41
• TPSA: 394.36 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.27
LogP ≤ 5	-3.41
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	24

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 10-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one?

The IUPAC name of 10-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one (CID 162997539) is 10-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one.

What is the SMILES notation for 10-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one?

The canonical SMILES for 10-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one is CC1(C)CC(OC2OC(CO)C(O)C(O)C2O)C2(CO)C(=O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1.

What is the InChIKey of 10-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one?

The InChIKey is LMTKTWLYNOYYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H88O24/c1-49(2)14-23-22-8-9-29-51(5)12-11-31(50(3,4)28(51)10-13-52(29,6)53(22,7)15-30(60)54(23,21-59)32(16-49)76-45-41(69)37(65)33(61)24(17-55)71-45)75-47-43(39(67)35(63)26(19-57)73-47)78-48-44(40(68)36(64)27(20-58)74-48)77-46-42(70)38(66)34(62)25(18-56)72-46/h8,23-29,31-48,55-59,61-70H,9-21H2,1-7H3.

What are the key properties of 10-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one?

10-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one has a molecular weight of 1121.27 g/mol, XLogP of -3.41, 13 rotatable bonds, 15 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one is sourced from PubChem (CID 162997539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).