[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,6R)-6-[(1R,3R,6S,8R,12S,15R,16R,17S)-13,17-dihydroxy-7,7,12,16-tetramethyl-6-[(2R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoate

C47H76O19 — CID 162639969

About [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,6R)-6-[(1R,3R,6S,8R,12S,15R,16R,17S)-13,17-dihydroxy-7,7,12,16-tetramethyl-6-[(2R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoate

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,6R)-6-[(1R,3R,6S,8R,12S,15R,16R,17S)-13,17-dihydroxy-7,7,12,16-tetramethyl-6-[(2R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoate (PubChem CID 162639969) has the molecular formula C47H76O19 and a molecular weight of 945.11 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,6R)-6-[(1R,3R,6S,8R,12S,15R,16R,17S)-13,17-dihydroxy-7,7,12,16-tetramethyl-6-[(2R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoate.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,6R)-6-[(1R,3R,6S,8R,12S,15R,16R,17S)-13,17-dihydroxy-7,7,12,16-tetramethyl-6-[(2R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoate
• PubChem CID: 162639969
• Molecular Formula: C47H76O19
• Molecular Weight: 945.11 g/mol
• Exact Mass: 944.50
• IUPAC Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,6R)-6-[(1R,3R,6S,8R,12S,15R,16R,17S)-13,17-dihydroxy-7,7,12,16-tetramethyl-6-[(2R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoate
• SMILES: C/C(=C\CC[C@@H](C)[C@H]1CC(O)[C@@]2(C)C3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC(COC6OCC(O)C(O)C6O)C(O)C(O)C5O)CC[C@@]45C[C@@]35C[C@H](O)[C@]12C)C(=O)OC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C47H76O19/c1-20(8-7-9-21(2)39(60)66-42-38(59)34(55)32(53)24(16-48)63-42)22-14-28(50)45(6)27-11-10-26-43(3,4)30(12-13-46(26)19-47(27,46)15-29(51)44(22,45)5)65-41-37(58)35(56)33(54)25(64-41)18-62-40-36(57)31(52)23(49)17-61-40/h9,20,22-38,40-42,48-59H,7-8,10-19H2,1-6H3/b21-9+/t20-,22-,23?,24?,25?,26+,27?,28?,29+,30+,31?,32?,33?,34?,35?,36?,37?,38?,40?,41+,42?,44+,45-,46-,47+/m1/s1
• InChIKey: NZBYUSXAWFZDAY-HHVCXYTDSA-N
• XLogP: -1.28
• TPSA: 315.21 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.11
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,6R)-6-[(1R,3R,6S,8R,12S,15R,16R,17S)-13,17-dihydroxy-7,7,12,16-tetramethyl-6-[(2R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoate?

The IUPAC name of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,6R)-6-[(1R,3R,6S,8R,12S,15R,16R,17S)-13,17-dihydroxy-7,7,12,16-tetramethyl-6-[(2R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoate (CID 162639969) is [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,6R)-6-[(1R,3R,6S,8R,12S,15R,16R,17S)-13,17-dihydroxy-7,7,12,16-tetramethyl-6-[(2R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoate.

What is the SMILES notation for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,6R)-6-[(1R,3R,6S,8R,12S,15R,16R,17S)-13,17-dihydroxy-7,7,12,16-tetramethyl-6-[(2R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoate?

The canonical SMILES for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,6R)-6-[(1R,3R,6S,8R,12S,15R,16R,17S)-13,17-dihydroxy-7,7,12,16-tetramethyl-6-[(2R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoate is C/C(=C\CC[C@@H](C)[C@H]1CC(O)[C@@]2(C)C3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC(COC6OCC(O)C(O)C6O)C(O)C(O)C5O)CC[C@@]45C[C@@]35C[C@H](O)[C@]12C)C(=O)OC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,6R)-6-[(1R,3R,6S,8R,12S,15R,16R,17S)-13,17-dihydroxy-7,7,12,16-tetramethyl-6-[(2R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoate?

The InChIKey is NZBYUSXAWFZDAY-HHVCXYTDSA-N. The full InChI is InChI=1S/C47H76O19/c1-20(8-7-9-21(2)39(60)66-42-38(59)34(55)32(53)24(16-48)63-42)22-14-28(50)45(6)27-11-10-26-43(3,4)30(12-13-46(26)19-47(27,46)15-29(51)44(22,45)5)65-41-37(58)35(56)33(54)25(64-41)18-62-40-36(57)31(52)23(49)17-61-40/h9,20,22-38,40-42,48-59H,7-8,10-19H2,1-6H3/b21-9+/t20-,22-,23?,24?,25?,26+,27?,28?,29+,30+,31?,32?,33?,34?,35?,36?,37?,38?,40?,41+,42?,44+,45-,46-,47+/m1/s1.

What are the key properties of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,6R)-6-[(1R,3R,6S,8R,12S,15R,16R,17S)-13,17-dihydroxy-7,7,12,16-tetramethyl-6-[(2R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoate?

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,6R)-6-[(1R,3R,6S,8R,12S,15R,16R,17S)-13,17-dihydroxy-7,7,12,16-tetramethyl-6-[(2R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoate has a molecular weight of 945.11 g/mol, XLogP of -1.28, 12 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,6R)-6-[(1R,3R,6S,8R,12S,15R,16R,17S)-13,17-dihydroxy-7,7,12,16-tetramethyl-6-[(2R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoate is sourced from PubChem (CID 162639969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).