(2R,4aR,6aR,6aS,6bR,8aR,9S,10S,12aS,14bS)-2,10-dihydroxy-9-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C46H74O18 — CID 162972541

About (2R,4aR,6aR,6aS,6bR,8aR,9S,10S,12aS,14bS)-2,10-dihydroxy-9-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

(2R,4aR,6aR,6aS,6bR,8aR,9S,10S,12aS,14bS)-2,10-dihydroxy-9-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 162972541) has the molecular formula C46H74O18 and a molecular weight of 915.08 g/mol. Its IUPAC name is (2R,4aR,6aR,6aS,6bR,8aR,9S,10S,12aS,14bS)-2,10-dihydroxy-9-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4aR,6aR,6aS,6bR,8aR,9S,10S,12aS,14bS)-2,10-dihydroxy-9-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 162972541
• Molecular Formula: C46H74O18
• Molecular Weight: 915.08 g/mol
• Exact Mass: 914.49
• IUPAC Name: (2R,4aR,6aR,6aS,6bR,8aR,9S,10S,12aS,14bS)-2,10-dihydroxy-9-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES: C[C@H]1O[C@@H](O[C@H]2[C@H](OC[C@]3(C)[C@@H]4CC[C@]5(C)[C@H](CC=C6[C@@H]7C[C@](C)(O)CC[C@]7(C(=O)O)CC[C@]65C)[C@]4(C)CC[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C46H74O18/c1-21-29(50)32(53)34(55)38(61-21)64-36-35(63-37-33(54)30(51)24(48)19-59-37)31(52)25(18-47)62-39(36)60-20-43(4)26-9-12-45(6)27(42(26,3)11-10-28(43)49)8-7-22-23-17-41(2,58)13-15-46(23,40(56)57)16-14-44(22,45)5/h7,21,23-39,47-55,58H,8-20H2,1-6H3,(H,56,57)/t21-,23+,24+,25-,26-,27-,28+,29+,30+,31-,32+,33-,34-,35+,36-,37+,38+,39-,41-,42-,43-,44-,45-,46+/m1/s1
• InChIKey: LUXWHJFRMMPTNB-RUKBTWKASA-N
• XLogP: 0.07
• TPSA: 294.98 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.08
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6aR,6aS,6bR,8aR,9S,10S,12aS,14bS)-2,10-dihydroxy-9-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The IUPAC name of (2R,4aR,6aR,6aS,6bR,8aR,9S,10S,12aS,14bS)-2,10-dihydroxy-9-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 162972541) is (2R,4aR,6aR,6aS,6bR,8aR,9S,10S,12aS,14bS)-2,10-dihydroxy-9-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

What is the SMILES notation for (2R,4aR,6aR,6aS,6bR,8aR,9S,10S,12aS,14bS)-2,10-dihydroxy-9-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The canonical SMILES for (2R,4aR,6aR,6aS,6bR,8aR,9S,10S,12aS,14bS)-2,10-dihydroxy-9-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is C[C@H]1O[C@@H](O[C@H]2[C@H](OC[C@]3(C)[C@@H]4CC[C@]5(C)[C@H](CC=C6[C@@H]7C[C@](C)(O)CC[C@]7(C(=O)O)CC[C@]65C)[C@]4(C)CC[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of (2R,4aR,6aR,6aS,6bR,8aR,9S,10S,12aS,14bS)-2,10-dihydroxy-9-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The InChIKey is LUXWHJFRMMPTNB-RUKBTWKASA-N. The full InChI is InChI=1S/C46H74O18/c1-21-29(50)32(53)34(55)38(61-21)64-36-35(63-37-33(54)30(51)24(48)19-59-37)31(52)25(18-47)62-39(36)60-20-43(4)26-9-12-45(6)27(42(26,3)11-10-28(43)49)8-7-22-23-17-41(2,58)13-15-46(23,40(56)57)16-14-44(22,45)5/h7,21,23-39,47-55,58H,8-20H2,1-6H3,(H,56,57)/t21-,23+,24+,25-,26-,27-,28+,29+,30+,31-,32+,33-,34-,35+,36-,37+,38+,39-,41-,42-,43-,44-,45-,46+/m1/s1.

What are the key properties of (2R,4aR,6aR,6aS,6bR,8aR,9S,10S,12aS,14bS)-2,10-dihydroxy-9-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

(2R,4aR,6aR,6aS,6bR,8aR,9S,10S,12aS,14bS)-2,10-dihydroxy-9-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 915.08 g/mol, XLogP of 0.07, 9 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,6aR,6aS,6bR,8aR,9S,10S,12aS,14bS)-2,10-dihydroxy-9-[[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 162972541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).