(E,6R)-6-[(1R,3R,6S,8R,11R,12S,13R,15S,16R,17S)-6-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13,17-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid

C41H66O14 — CID 124903691

About (E,6R)-6-[(1R,3R,6S,8R,11R,12S,13R,15S,16R,17S)-6-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13,17-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid

(E,6R)-6-[(1R,3R,6S,8R,11R,12S,13R,15S,16R,17S)-6-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13,17-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid (PubChem CID 124903691) has the molecular formula C41H66O14 and a molecular weight of 782.97 g/mol. Its IUPAC name is (E,6R)-6-[(1R,3R,6S,8R,11R,12S,13R,15S,16R,17S)-6-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13,17-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid.

Molecular Properties

• Compound Name: (E,6R)-6-[(1R,3R,6S,8R,11R,12S,13R,15S,16R,17S)-6-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13,17-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid
• PubChem CID: 124903691
• Molecular Formula: C41H66O14
• Molecular Weight: 782.97 g/mol
• Exact Mass: 782.45
• IUPAC Name: (E,6R)-6-[(1R,3R,6S,8R,11R,12S,13R,15S,16R,17S)-6-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13,17-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid
• SMILES: C/C(=C\CC[C@@H](C)[C@@H]1C[C@@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]45C[C@@]35C[C@H](O)[C@]12C)C(=O)O
• InChI: InChI=1S/C41H66O14/c1-19(8-7-9-20(2)34(50)51)21-14-26(44)39(6)25-11-10-24-37(3,4)28(12-13-40(24)18-41(25,40)15-27(45)38(21,39)5)54-36-33(29(46)22(43)17-52-36)55-35-32(49)31(48)30(47)23(16-42)53-35/h9,19,21-33,35-36,42-49H,7-8,10-18H2,1-6H3,(H,50,51)/b20-9+/t19-,21+,22+,23+,24+,25+,26-,27+,28+,29+,30+,31-,32+,33-,35+,36+,38+,39-,40-,41+/m1/s1
• InChIKey: WIKNHJPJHDNAME-AUIJKCJQSA-N
• XLogP: 1.46
• TPSA: 236.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.97
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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 (E,6R)-6-[(1R,3R,6S,8R,11R,12S,13R,15S,16R,17S)-6-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13,17-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid?

The IUPAC name of (E,6R)-6-[(1R,3R,6S,8R,11R,12S,13R,15S,16R,17S)-6-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13,17-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid (CID 124903691) is (E,6R)-6-[(1R,3R,6S,8R,11R,12S,13R,15S,16R,17S)-6-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13,17-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid.

What is the SMILES notation for (E,6R)-6-[(1R,3R,6S,8R,11R,12S,13R,15S,16R,17S)-6-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13,17-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid?

The canonical SMILES for (E,6R)-6-[(1R,3R,6S,8R,11R,12S,13R,15S,16R,17S)-6-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13,17-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid is C/C(=C\CC[C@@H](C)[C@@H]1C[C@@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]45C[C@@]35C[C@H](O)[C@]12C)C(=O)O.

What is the InChIKey of (E,6R)-6-[(1R,3R,6S,8R,11R,12S,13R,15S,16R,17S)-6-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13,17-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid?

The InChIKey is WIKNHJPJHDNAME-AUIJKCJQSA-N. The full InChI is InChI=1S/C41H66O14/c1-19(8-7-9-20(2)34(50)51)21-14-26(44)39(6)25-11-10-24-37(3,4)28(12-13-40(24)18-41(25,40)15-27(45)38(21,39)5)54-36-33(29(46)22(43)17-52-36)55-35-32(49)31(48)30(47)23(16-42)53-35/h9,19,21-33,35-36,42-49H,7-8,10-18H2,1-6H3,(H,50,51)/b20-9+/t19-,21+,22+,23+,24+,25+,26-,27+,28+,29+,30+,31-,32+,33-,35+,36+,38+,39-,40-,41+/m1/s1.

What are the key properties of (E,6R)-6-[(1R,3R,6S,8R,11R,12S,13R,15S,16R,17S)-6-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13,17-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid?

(E,6R)-6-[(1R,3R,6S,8R,11R,12S,13R,15S,16R,17S)-6-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13,17-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid has a molecular weight of 782.97 g/mol, XLogP of 1.46, 10 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (E,6R)-6-[(1R,3R,6S,8R,11R,12S,13R,15S,16R,17S)-6-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13,17-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid is sourced from PubChem (CID 124903691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).