(4aR,5R,6aS,6bR,9S,10S,12aR)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-5-phenylmethoxy-10-[(2R,3R,4S,5S,6S)-5-phenylmethoxy-6-phenylmethoxycarbonyl-4-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C117H132O20 — CID 44602734

About (4aR,5R,6aS,6bR,9S,10S,12aR)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-5-phenylmethoxy-10-[(2R,3R,4S,5S,6S)-5-phenylmethoxy-6-phenylmethoxycarbonyl-4-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

(4aR,5R,6aS,6bR,9S,10S,12aR)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-5-phenylmethoxy-10-[(2R,3R,4S,5S,6S)-5-phenylmethoxy-6-phenylmethoxycarbonyl-4-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 44602734) has the molecular formula C117H132O20 and a molecular weight of 1858.32 g/mol. Its IUPAC name is (4aR,5R,6aS,6bR,9S,10S,12aR)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-5-phenylmethoxy-10-[(2R,3R,4S,5S,6S)-5-phenylmethoxy-6-phenylmethoxycarbonyl-4-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (4aR,5R,6aS,6bR,9S,10S,12aR)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-5-phenylmethoxy-10-[(2R,3R,4S,5S,6S)-5-phenylmethoxy-6-phenylmethoxycarbonyl-4-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 44602734
• Molecular Formula: C117H132O20
• Molecular Weight: 1858.32 g/mol
• Exact Mass: 1856.93
• IUPAC Name: (4aR,5R,6aS,6bR,9S,10S,12aR)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-5-phenylmethoxy-10-[(2R,3R,4S,5S,6S)-5-phenylmethoxy-6-phenylmethoxycarbonyl-4-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES: CC1(C)CC[C@@]2(C(=O)O)C(C1)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)OCc6ccccc6)[C@@H](OCc6ccccc6)[C@H](O[C@@H]6OC[C@@H](OCc7ccccc7)[C@H](OCc7ccccc7)[C@H]6OCc6ccccc6)[C@H]5O[C@H]5O[C@H](COCc6ccccc6)[C@H](OCc6ccccc6)[C@H](OCc6ccccc6)[C@H]5OCc5ccccc5)[C@@](C)(C=O)C4CC[C@@]3(C)[C@]1(C)C[C@H]2OCc1ccccc1
• InChI: InChI=1S/C117H132O20/c1-112(2)63-64-117(111(120)121)91(65-112)90-57-58-95-113(3)61-60-96(114(4,79-118)94(113)59-62-115(95,5)116(90,6)66-97(117)124-69-82-41-21-9-22-42-82)134-110-106(137-109-105(130-75-88-53-33-15-34-54-88)100(127-72-85-47-27-12-28-48-85)99(126-71-84-45-25-11-26-46-84)93(133-109)77-122-67-80-37-17-7-18-38-80)102(101(128-73-86-49-29-13-30-50-86)103(136-110)107(119)131-76-89-55-35-16-36-56-89)135-108-104(129-74-87-51-31-14-32-52-87)98(125-70-83-43-23-10-24-44-83)92(78-132-108)123-68-81-39-19-8-20-40-81/h7-57,79,91-106,108-110H,58-78H2,1-6H3,(H,120,121)/t91?,92-,93-,94?,95?,96+,97-,98+,99+,100+,101+,102+,103+,104-,105-,106-,108+,109-,110-,113+,114+,115-,116-,117-/m1/s1
• InChIKey: URNPDLKQPITDQF-KGJAMQLBSA-N
• XLogP: 21.27
• TPSA: 219.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 39
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1858.32
LogP ≤ 5	21.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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,5R,6aS,6bR,9S,10S,12aR)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-5-phenylmethoxy-10-[(2R,3R,4S,5S,6S)-5-phenylmethoxy-6-phenylmethoxycarbonyl-4-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The IUPAC name of (4aR,5R,6aS,6bR,9S,10S,12aR)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-5-phenylmethoxy-10-[(2R,3R,4S,5S,6S)-5-phenylmethoxy-6-phenylmethoxycarbonyl-4-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 44602734) is (4aR,5R,6aS,6bR,9S,10S,12aR)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-5-phenylmethoxy-10-[(2R,3R,4S,5S,6S)-5-phenylmethoxy-6-phenylmethoxycarbonyl-4-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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,5R,6aS,6bR,9S,10S,12aR)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-5-phenylmethoxy-10-[(2R,3R,4S,5S,6S)-5-phenylmethoxy-6-phenylmethoxycarbonyl-4-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The canonical SMILES for (4aR,5R,6aS,6bR,9S,10S,12aR)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-5-phenylmethoxy-10-[(2R,3R,4S,5S,6S)-5-phenylmethoxy-6-phenylmethoxycarbonyl-4-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is CC1(C)CC[C@@]2(C(=O)O)C(C1)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)OCc6ccccc6)[C@@H](OCc6ccccc6)[C@H](O[C@@H]6OC[C@@H](OCc7ccccc7)[C@H](OCc7ccccc7)[C@H]6OCc6ccccc6)[C@H]5O[C@H]5O[C@H](COCc6ccccc6)[C@H](OCc6ccccc6)[C@H](OCc6ccccc6)[C@H]5OCc5ccccc5)[C@@](C)(C=O)C4CC[C@@]3(C)[C@]1(C)C[C@H]2OCc1ccccc1.

What is the InChIKey of (4aR,5R,6aS,6bR,9S,10S,12aR)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-5-phenylmethoxy-10-[(2R,3R,4S,5S,6S)-5-phenylmethoxy-6-phenylmethoxycarbonyl-4-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The InChIKey is URNPDLKQPITDQF-KGJAMQLBSA-N. The full InChI is InChI=1S/C117H132O20/c1-112(2)63-64-117(111(120)121)91(65-112)90-57-58-95-113(3)61-60-96(114(4,79-118)94(113)59-62-115(95,5)116(90,6)66-97(117)124-69-82-41-21-9-22-42-82)134-110-106(137-109-105(130-75-88-53-33-15-34-54-88)100(127-72-85-47-27-12-28-48-85)99(126-71-84-45-25-11-26-46-84)93(133-109)77-122-67-80-37-17-7-18-38-80)102(101(128-73-86-49-29-13-30-50-86)103(136-110)107(119)131-76-89-55-35-16-36-56-89)135-108-104(129-74-87-51-31-14-32-52-87)98(125-70-83-43-23-10-24-44-83)92(78-132-108)123-68-81-39-19-8-20-40-81/h7-57,79,91-106,108-110H,58-78H2,1-6H3,(H,120,121)/t91?,92-,93-,94?,95?,96+,97-,98+,99+,100+,101+,102+,103+,104-,105-,106-,108+,109-,110-,113+,114+,115-,116-,117-/m1/s1.

What are the key properties of (4aR,5R,6aS,6bR,9S,10S,12aR)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-5-phenylmethoxy-10-[(2R,3R,4S,5S,6S)-5-phenylmethoxy-6-phenylmethoxycarbonyl-4-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

(4aR,5R,6aS,6bR,9S,10S,12aR)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-5-phenylmethoxy-10-[(2R,3R,4S,5S,6S)-5-phenylmethoxy-6-phenylmethoxycarbonyl-4-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 1858.32 g/mol, XLogP of 21.27, 39 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5R,6aS,6bR,9S,10S,12aR)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-5-phenylmethoxy-10-[(2R,3R,4S,5S,6S)-5-phenylmethoxy-6-phenylmethoxycarbonyl-4-[(2S,3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 44602734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).