(2E,4E,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-[(3S,4R,5R)-4,5-dimethyl-2-oxooxolan-3-yl]-2-methylhepta-2,4-dienamide

C60H95NO23 — CID 134693005

About (2E,4E,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-[(3S,4R,5R)-4,5-dimethyl-2-oxooxolan-3-yl]-2-methylhepta-2,4-dienamide

(2E,4E,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-[(3S,4R,5R)-4,5-dimethyl-2-oxooxolan-3-yl]-2-methylhepta-2,4-dienamide (PubChem CID 134693005) has the molecular formula C60H95NO23 and a molecular weight of 1198.40 g/mol. Its IUPAC name is (2E,4E,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-[(3S,4R,5R)-4,5-dimethyl-2-oxooxolan-3-yl]-2-methylhepta-2,4-dienamide.

Molecular Properties

• Compound Name: (2E,4E,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-[(3S,4R,5R)-4,5-dimethyl-2-oxooxolan-3-yl]-2-methylhepta-2,4-dienamide
• PubChem CID: 134693005
• Molecular Formula: C60H95NO23
• Molecular Weight: 1198.40 g/mol
• Exact Mass: 1197.63
• IUPAC Name: (2E,4E,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-[(3S,4R,5R)-4,5-dimethyl-2-oxooxolan-3-yl]-2-methylhepta-2,4-dienamide
• SMILES: C/C(=C\C=C\[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)C(=O)N[C@@H]1C(=O)O[C@H](C)[C@@H]1C
• InChI: InChI=1S/C60H95NO23/c1-25(11-10-12-26(2)50(74)61-37-27(3)28(4)76-51(37)75)30-15-17-58(9)35-14-13-34-56(6,7)36(16-18-59(34)24-60(35,59)20-19-57(30,58)8)81-54-49(46(73)47(33(23-64)80-54)82-53-45(72)42(69)39(66)31(21-62)78-53)84-55-48(43(70)40(67)32(22-63)79-55)83-52-44(71)41(68)38(65)29(5)77-52/h10-12,25,27-49,52-55,62-73H,13-24H2,1-9H3,(H,61,74)/b11-10+,26-12+/t25-,27+,28-,29+,30-,31-,32-,33-,34+,35+,36+,37+,38+,39-,40-,41-,42+,43+,44-,45-,46+,47-,48-,49-,52+,53+,54+,55+,57-,58+,59-,60+/m1/s1
• InChIKey: XKQVRFDRHHYCRC-SDOYSNKRSA-N
• XLogP: -0.68
• TPSA: 372.00 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1198.40
LogP ≤ 5	-0.68
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-[(3S,4R,5R)-4,5-dimethyl-2-oxooxolan-3-yl]-2-methylhepta-2,4-dienamide?

The IUPAC name of (2E,4E,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-[(3S,4R,5R)-4,5-dimethyl-2-oxooxolan-3-yl]-2-methylhepta-2,4-dienamide (CID 134693005) is (2E,4E,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-[(3S,4R,5R)-4,5-dimethyl-2-oxooxolan-3-yl]-2-methylhepta-2,4-dienamide.

What is the SMILES notation for (2E,4E,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-[(3S,4R,5R)-4,5-dimethyl-2-oxooxolan-3-yl]-2-methylhepta-2,4-dienamide?

The canonical SMILES for (2E,4E,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-[(3S,4R,5R)-4,5-dimethyl-2-oxooxolan-3-yl]-2-methylhepta-2,4-dienamide is C/C(=C\C=C\[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)C(=O)N[C@@H]1C(=O)O[C@H](C)[C@@H]1C.

What is the InChIKey of (2E,4E,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-[(3S,4R,5R)-4,5-dimethyl-2-oxooxolan-3-yl]-2-methylhepta-2,4-dienamide?

The InChIKey is XKQVRFDRHHYCRC-SDOYSNKRSA-N. The full InChI is InChI=1S/C60H95NO23/c1-25(11-10-12-26(2)50(74)61-37-27(3)28(4)76-51(37)75)30-15-17-58(9)35-14-13-34-56(6,7)36(16-18-59(34)24-60(35,59)20-19-57(30,58)8)81-54-49(46(73)47(33(23-64)80-54)82-53-45(72)42(69)39(66)31(21-62)78-53)84-55-48(43(70)40(67)32(22-63)79-55)83-52-44(71)41(68)38(65)29(5)77-52/h10-12,25,27-49,52-55,62-73H,13-24H2,1-9H3,(H,61,74)/b11-10+,26-12+/t25-,27+,28-,29+,30-,31-,32-,33-,34+,35+,36+,37+,38+,39-,40-,41-,42+,43+,44-,45-,46+,47-,48-,49-,52+,53+,54+,55+,57-,58+,59-,60+/m1/s1.

What are the key properties of (2E,4E,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-[(3S,4R,5R)-4,5-dimethyl-2-oxooxolan-3-yl]-2-methylhepta-2,4-dienamide?

(2E,4E,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-[(3S,4R,5R)-4,5-dimethyl-2-oxooxolan-3-yl]-2-methylhepta-2,4-dienamide has a molecular weight of 1198.40 g/mol, XLogP of -0.68, 16 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-[(3S,4R,5R)-4,5-dimethyl-2-oxooxolan-3-yl]-2-methylhepta-2,4-dienamide is sourced from PubChem (CID 134693005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).