2-[4,5-dihydroxy-6-[5-hydroxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C54H88O22 — CID 72978167

About 2-[4,5-dihydroxy-6-[5-hydroxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

2-[4,5-dihydroxy-6-[5-hydroxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 72978167) has the molecular formula C54H88O22 and a molecular weight of 1089.28 g/mol. Its IUPAC name is 2-[4,5-dihydroxy-6-[5-hydroxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[4,5-dihydroxy-6-[5-hydroxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 72978167
• Molecular Formula: C54H88O22
• Molecular Weight: 1089.28 g/mol
• Exact Mass: 1088.58
• IUPAC Name: 2-[4,5-dihydroxy-6-[5-hydroxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: CC1OC(OC2C(CO)OC(OC3C(O)C(C)OC(OC4CCC5(C)C(CCC6(C)C5C=CC5=C7CC(C)(C)CCC7(CO)C(O)CC56C)C4(C)CO)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C54H88O22/c1-23-33(60)36(63)39(66)45(69-23)74-42-28(20-56)72-47(41(68)38(42)65)75-43-34(61)24(2)70-48(44(43)76-46-40(67)37(64)35(62)27(19-55)71-46)73-32-12-13-50(5)29(51(32,6)21-57)11-14-52(7)30(50)10-9-25-26-17-49(3,4)15-16-54(26,22-58)31(59)18-53(25,52)8/h9-10,23-24,27-48,55-68H,11-22H2,1-8H3
• InChIKey: NGKWNCMSRYLUCM-UHFFFAOYSA-N
• XLogP: -1.64
• TPSA: 357.06 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.28
LogP ≤ 5	-1.64
H-Bond Donors ≤ 5	14
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 2-[4,5-dihydroxy-6-[5-hydroxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of 2-[4,5-dihydroxy-6-[5-hydroxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 72978167) is 2-[4,5-dihydroxy-6-[5-hydroxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for 2-[4,5-dihydroxy-6-[5-hydroxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for 2-[4,5-dihydroxy-6-[5-hydroxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is CC1OC(OC2C(CO)OC(OC3C(O)C(C)OC(OC4CCC5(C)C(CCC6(C)C5C=CC5=C7CC(C)(C)CCC7(CO)C(O)CC56C)C4(C)CO)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of 2-[4,5-dihydroxy-6-[5-hydroxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is NGKWNCMSRYLUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H88O22/c1-23-33(60)36(63)39(66)45(69-23)74-42-28(20-56)72-47(41(68)38(42)65)75-43-34(61)24(2)70-48(44(43)76-46-40(67)37(64)35(62)27(19-55)71-46)73-32-12-13-50(5)29(51(32,6)21-57)11-14-52(7)30(50)10-9-25-26-17-49(3,4)15-16-54(26,22-58)31(59)18-53(25,52)8/h9-10,23-24,27-48,55-68H,11-22H2,1-8H3.

What are the key properties of 2-[4,5-dihydroxy-6-[5-hydroxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

2-[4,5-dihydroxy-6-[5-hydroxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 1089.28 g/mol, XLogP of -1.64, 12 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,5-dihydroxy-6-[5-hydroxy-2-[[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 72978167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).