10-[3-[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picen-3-one

C54H86O22 — CID 162905613

About 10-[3-[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picen-3-one

10-[3-[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picen-3-one (PubChem CID 162905613) has the molecular formula C54H86O22 and a molecular weight of 1087.26 g/mol. Its IUPAC name is 10-[3-[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picen-3-one.

Molecular Properties

• Compound Name: 10-[3-[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picen-3-one
• PubChem CID: 162905613
• Molecular Formula: C54H86O22
• Molecular Weight: 1087.26 g/mol
• Exact Mass: 1086.56
• IUPAC Name: 10-[3-[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picen-3-one
• SMILES: CC1OC(OC2C(CO)OC(OC3C(O)C(CO)OC(OC4C(OC5CCC6(C)C(CCC7(C)C6C=CC6=C8CC(C)(C)C(=O)CC8(CO)CCC67C)C5(C)CO)OC(C)C(O)C4O)C3O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C54H86O22/c1-23-33(60)36(63)39(66)45(69-23)74-42-28(20-56)72-46(40(67)38(42)65)75-43-35(62)27(19-55)71-47(41(43)68)76-44-37(64)34(61)24(2)70-48(44)73-32-12-13-50(5)29(51(32,6)21-57)11-14-53(8)30(50)10-9-25-26-17-49(3,4)31(59)18-54(26,22-58)16-15-52(25,53)7/h9-10,23-24,27-30,32-48,55-58,60-68H,11-22H2,1-8H3
• InChIKey: HFNIJSUMZGPLOY-UHFFFAOYSA-N
• XLogP: -1.44
• TPSA: 353.90 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.26
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[3-[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picen-3-one?

The IUPAC name of 10-[3-[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picen-3-one (CID 162905613) is 10-[3-[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picen-3-one.

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

The canonical SMILES for 10-[3-[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picen-3-one is CC1OC(OC2C(CO)OC(OC3C(O)C(CO)OC(OC4C(OC5CCC6(C)C(CCC7(C)C6C=CC6=C8CC(C)(C)C(=O)CC8(CO)CCC67C)C5(C)CO)OC(C)C(O)C4O)C3O)C(O)C2O)C(O)C(O)C1O.

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

The InChIKey is HFNIJSUMZGPLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H86O22/c1-23-33(60)36(63)39(66)45(69-23)74-42-28(20-56)72-46(40(67)38(42)65)75-43-35(62)27(19-55)71-47(41(43)68)76-44-37(64)34(61)24(2)70-48(44)73-32-12-13-50(5)29(51(32,6)21-57)11-14-53(8)30(50)10-9-25-26-17-49(3,4)31(59)18-54(26,22-58)16-15-52(25,53)7/h9-10,23-24,27-30,32-48,55-58,60-68H,11-22H2,1-8H3.

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

10-[3-[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picen-3-one has a molecular weight of 1087.26 g/mol, XLogP of -1.44, 12 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picen-3-one is sourced from PubChem (CID 162905613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).