2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-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]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol

C54H88O23 — CID 162843346

About 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-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]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol

2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-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]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 162843346) has the molecular formula C54H88O23 and a molecular weight of 1105.27 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-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]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-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]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
• PubChem CID: 162843346
• Molecular Formula: C54H88O23
• Molecular Weight: 1105.27 g/mol
• Exact Mass: 1104.57
• IUPAC Name: 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-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]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
• SMILES: CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC3=C5CC(C)(C)CCC5(CO)C(O)CC34C)C2(C)CO)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C1O
• InChI: InChI=1S/C54H88O23/c1-23-33(60)43(76-47-42(69)39(66)36(63)28(74-47)20-70-45-40(67)37(64)34(61)26(18-55)72-45)44(77-46-41(68)38(65)35(62)27(19-56)73-46)48(71-23)75-32-11-12-50(4)29(51(32,5)21-57)10-13-52(6)30(50)9-8-24-25-16-49(2,3)14-15-54(25,22-58)31(59)17-53(24,52)7/h8-9,23,26-48,55-69H,10-22H2,1-7H3
• InChIKey: MINAWFPGDCHHIU-UHFFFAOYSA-N
• XLogP: -2.67
• TPSA: 377.29 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.27
LogP ≤ 5	-2.67
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-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]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol?

The IUPAC name of 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-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]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol (CID 162843346) is 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-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]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol.

What is the SMILES notation for 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-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]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol?

The canonical SMILES for 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-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]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol is CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC3=C5CC(C)(C)CCC5(CO)C(O)CC34C)C2(C)CO)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C1O.

What is the InChIKey of 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-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]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol?

The InChIKey is MINAWFPGDCHHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H88O23/c1-23-33(60)43(76-47-42(69)39(66)36(63)28(74-47)20-70-45-40(67)37(64)34(61)26(18-55)72-45)44(77-46-41(68)38(65)35(62)27(19-56)73-46)48(71-23)75-32-11-12-50(4)29(51(32,5)21-57)10-13-52(6)30(50)9-8-24-25-16-49(2,3)14-15-54(25,22-58)31(59)17-53(24,52)7/h8-9,23,26-48,55-69H,10-22H2,1-7H3.

What are the key properties of 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-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]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol?

2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-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]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 1105.27 g/mol, XLogP of -2.67, 13 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-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]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 162843346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).