(4aR,5S,8aR,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-4,5-dimethyl-3-triethylsilyloxy-6-(triethylsilyloxymethyl)oxan-2-yl]oxy-5-methyl-4-[(2S,4R,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C67H116O13Si2 — CID 174111699

About (4aR,5S,8aR,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-4,5-dimethyl-3-triethylsilyloxy-6-(triethylsilyloxymethyl)oxan-2-yl]oxy-5-methyl-4-[(2S,4R,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

(4aR,5S,8aR,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-4,5-dimethyl-3-triethylsilyloxy-6-(triethylsilyloxymethyl)oxan-2-yl]oxy-5-methyl-4-[(2S,4R,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 174111699) has the molecular formula C67H116O13Si2 and a molecular weight of 1185.82 g/mol. Its IUPAC name is (4aR,5S,8aR,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-4,5-dimethyl-3-triethylsilyloxy-6-(triethylsilyloxymethyl)oxan-2-yl]oxy-5-methyl-4-[(2S,4R,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (4aR,5S,8aR,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-4,5-dimethyl-3-triethylsilyloxy-6-(triethylsilyloxymethyl)oxan-2-yl]oxy-5-methyl-4-[(2S,4R,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 174111699
• Molecular Formula: C67H116O13Si2
• Molecular Weight: 1185.82 g/mol
• Exact Mass: 1184.80
• IUPAC Name: (4aR,5S,8aR,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-4,5-dimethyl-3-triethylsilyloxy-6-(triethylsilyloxymethyl)oxan-2-yl]oxy-5-methyl-4-[(2S,4R,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES: CC[Si](CC)(CC)OCC1O[C@@H](OC2[C@H](O[C@H]3CCC4(C)C5CC=C6C7CC(C)(C)CC[C@]7(C(=O)O)[C@@H](OC)CC6(C)C5(C)CC[C@H]4C3(C)C=O)OC(C(C)=O)[C@@H](C)[C@@H]2O[C@@H]2OC[C@@H](C)[C@@H](C)C2C)C(O[Si](CC)(CC)CC)[C@@H](C)[C@H]1C
• InChI: InChI=1S/C67H116O13Si2/c1-21-81(22-2,23-3)74-38-49-42(9)43(10)56(80-82(24-4,25-5)26-6)59(75-49)79-57-55(78-58-44(11)41(8)40(7)37-73-58)45(12)54(46(13)69)77-60(57)76-52-30-31-63(16)50(64(52,17)39-68)29-32-65(18)51(63)28-27-47-48-35-62(14,15)33-34-67(48,61(70)71)53(72-20)36-66(47,65)19/h27,39-45,48-60H,21-26,28-38H2,1-20H3,(H,70,71)/t40-,41-,42-,43+,44?,45-,48?,49?,50-,51?,52+,53+,54?,55+,56?,57?,58+,59+,60-,63?,64?,65?,66?,67-/m1/s1
• InChIKey: HXVAZUFEJABDSQ-NRYBUVLVSA-N
• XLogP: 14.46
• TPSA: 154.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1185.82
LogP ≤ 5	14.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 (4aR,5S,8aR,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-4,5-dimethyl-3-triethylsilyloxy-6-(triethylsilyloxymethyl)oxan-2-yl]oxy-5-methyl-4-[(2S,4R,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The IUPAC name of (4aR,5S,8aR,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-4,5-dimethyl-3-triethylsilyloxy-6-(triethylsilyloxymethyl)oxan-2-yl]oxy-5-methyl-4-[(2S,4R,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 174111699) is (4aR,5S,8aR,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-4,5-dimethyl-3-triethylsilyloxy-6-(triethylsilyloxymethyl)oxan-2-yl]oxy-5-methyl-4-[(2S,4R,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

What is the SMILES notation for (4aR,5S,8aR,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-4,5-dimethyl-3-triethylsilyloxy-6-(triethylsilyloxymethyl)oxan-2-yl]oxy-5-methyl-4-[(2S,4R,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The canonical SMILES for (4aR,5S,8aR,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-4,5-dimethyl-3-triethylsilyloxy-6-(triethylsilyloxymethyl)oxan-2-yl]oxy-5-methyl-4-[(2S,4R,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is CC[Si](CC)(CC)OCC1O[C@@H](OC2[C@H](O[C@H]3CCC4(C)C5CC=C6C7CC(C)(C)CC[C@]7(C(=O)O)[C@@H](OC)CC6(C)C5(C)CC[C@H]4C3(C)C=O)OC(C(C)=O)[C@@H](C)[C@@H]2O[C@@H]2OC[C@@H](C)[C@@H](C)C2C)C(O[Si](CC)(CC)CC)[C@@H](C)[C@H]1C.

What is the InChIKey of (4aR,5S,8aR,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-4,5-dimethyl-3-triethylsilyloxy-6-(triethylsilyloxymethyl)oxan-2-yl]oxy-5-methyl-4-[(2S,4R,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The InChIKey is HXVAZUFEJABDSQ-NRYBUVLVSA-N. The full InChI is InChI=1S/C67H116O13Si2/c1-21-81(22-2,23-3)74-38-49-42(9)43(10)56(80-82(24-4,25-5)26-6)59(75-49)79-57-55(78-58-44(11)41(8)40(7)37-73-58)45(12)54(46(13)69)77-60(57)76-52-30-31-63(16)50(64(52,17)39-68)29-32-65(18)51(63)28-27-47-48-35-62(14,15)33-34-67(48,61(70)71)53(72-20)36-66(47,65)19/h27,39-45,48-60H,21-26,28-38H2,1-20H3,(H,70,71)/t40-,41-,42-,43+,44?,45-,48?,49?,50-,51?,52+,53+,54?,55+,56?,57?,58+,59+,60-,63?,64?,65?,66?,67-/m1/s1.

What are the key properties of (4aR,5S,8aR,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-4,5-dimethyl-3-triethylsilyloxy-6-(triethylsilyloxymethyl)oxan-2-yl]oxy-5-methyl-4-[(2S,4R,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

(4aR,5S,8aR,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-4,5-dimethyl-3-triethylsilyloxy-6-(triethylsilyloxymethyl)oxan-2-yl]oxy-5-methyl-4-[(2S,4R,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 1185.82 g/mol, XLogP of 14.46, 21 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5S,8aR,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-4,5-dimethyl-3-triethylsilyloxy-6-(triethylsilyloxymethyl)oxan-2-yl]oxy-5-methyl-4-[(2S,4R,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 174111699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).