methyl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[2-hydroxy-3-methoxy-2-(methoxymethyl)-1-(2-methoxy-2-oxoethoxy)-3-oxopropoxy]oxane-2-carboxylate

C52H82O21 — CID 163041506

About methyl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[2-hydroxy-3-methoxy-2-(methoxymethyl)-1-(2-methoxy-2-oxoethoxy)-3-oxopropoxy]oxane-2-carboxylate

methyl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[2-hydroxy-3-methoxy-2-(methoxymethyl)-1-(2-methoxy-2-oxoethoxy)-3-oxopropoxy]oxane-2-carboxylate (PubChem CID 163041506) has the molecular formula C52H82O21 and a molecular weight of 1043.21 g/mol. Its IUPAC name is methyl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[2-hydroxy-3-methoxy-2-(methoxymethyl)-1-(2-methoxy-2-oxoethoxy)-3-oxopropoxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[2-hydroxy-3-methoxy-2-(methoxymethyl)-1-(2-methoxy-2-oxoethoxy)-3-oxopropoxy]oxane-2-carboxylate
• PubChem CID: 163041506
• Molecular Formula: C52H82O21
• Molecular Weight: 1043.21 g/mol
• Exact Mass: 1042.53
• IUPAC Name: methyl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[2-hydroxy-3-methoxy-2-(methoxymethyl)-1-(2-methoxy-2-oxoethoxy)-3-oxopropoxy]oxane-2-carboxylate
• SMILES: COCC(O)(C(=O)OC)C(OCC(=O)OC)OC1C(O)C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C)C2(C)C)OC(C(=O)OC)C1O
• InChI: InChI=1S/C52H82O21/c1-46(2)18-20-51(43(61)73-41-35(57)34(56)33(55)28(23-53)69-41)21-19-49(6)26(27(51)22-46)12-13-30-48(5)16-15-31(47(3,4)29(48)14-17-50(30,49)7)70-42-37(59)38(36(58)39(71-42)40(60)66-10)72-45(68-24-32(54)65-9)52(63,25-64-8)44(62)67-11/h12,27-31,33-39,41-42,45,53,55-59,63H,13-25H2,1-11H3
• InChIKey: HSNGCYLCRCVXJM-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 302.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.21
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[2-hydroxy-3-methoxy-2-(methoxymethyl)-1-(2-methoxy-2-oxoethoxy)-3-oxopropoxy]oxane-2-carboxylate?

The IUPAC name of methyl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[2-hydroxy-3-methoxy-2-(methoxymethyl)-1-(2-methoxy-2-oxoethoxy)-3-oxopropoxy]oxane-2-carboxylate (CID 163041506) is methyl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[2-hydroxy-3-methoxy-2-(methoxymethyl)-1-(2-methoxy-2-oxoethoxy)-3-oxopropoxy]oxane-2-carboxylate.

What is the SMILES notation for methyl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[2-hydroxy-3-methoxy-2-(methoxymethyl)-1-(2-methoxy-2-oxoethoxy)-3-oxopropoxy]oxane-2-carboxylate?

The canonical SMILES for methyl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[2-hydroxy-3-methoxy-2-(methoxymethyl)-1-(2-methoxy-2-oxoethoxy)-3-oxopropoxy]oxane-2-carboxylate is COCC(O)(C(=O)OC)C(OCC(=O)OC)OC1C(O)C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C)C2(C)C)OC(C(=O)OC)C1O.

What is the InChIKey of methyl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[2-hydroxy-3-methoxy-2-(methoxymethyl)-1-(2-methoxy-2-oxoethoxy)-3-oxopropoxy]oxane-2-carboxylate?

The InChIKey is HSNGCYLCRCVXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H82O21/c1-46(2)18-20-51(43(61)73-41-35(57)34(56)33(55)28(23-53)69-41)21-19-49(6)26(27(51)22-46)12-13-30-48(5)16-15-31(47(3,4)29(48)14-17-50(30,49)7)70-42-37(59)38(36(58)39(71-42)40(60)66-10)72-45(68-24-32(54)65-9)52(63,25-64-8)44(62)67-11/h12,27-31,33-39,41-42,45,53,55-59,63H,13-25H2,1-11H3.

What are the key properties of methyl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[2-hydroxy-3-methoxy-2-(methoxymethyl)-1-(2-methoxy-2-oxoethoxy)-3-oxopropoxy]oxane-2-carboxylate?

methyl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[2-hydroxy-3-methoxy-2-(methoxymethyl)-1-(2-methoxy-2-oxoethoxy)-3-oxopropoxy]oxane-2-carboxylate has a molecular weight of 1043.21 g/mol, XLogP of 1.59, 15 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[2-hydroxy-3-methoxy-2-(methoxymethyl)-1-(2-methoxy-2-oxoethoxy)-3-oxopropoxy]oxane-2-carboxylate is sourced from PubChem (CID 163041506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).