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

C54H86O26 — CID 163003818

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

(3S,4S,4aS,6aR,6bS,8S,8aS,12aR,14aR,14bR)-8a-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-3,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid (PubChem CID 163003818) has the molecular formula C54H86O26 and a molecular weight of 1151.26 g/mol. Its IUPAC name is (3S,4S,4aS,6aR,6bS,8S,8aS,12aR,14aR,14bR)-8a-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-3,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S,4aS,6aR,6bS,8S,8aS,12aR,14aR,14bR)-8a-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-3,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• PubChem CID: 163003818
• Molecular Formula: C54H86O26
• Molecular Weight: 1151.26 g/mol
• Exact Mass: 1150.54
• IUPAC Name: (3S,4S,4aS,6aR,6bS,8S,8aS,12aR,14aR,14bR)-8a-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-3,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• SMILES: CC1(C)CC[C@]2(C(=O)O[C@H]3O[C@@H](CO[C@H]4O[C@@H](CO[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2O
• InChI: InChI=1S/C54H86O26/c1-49(2)13-14-54(22(15-49)21-7-8-27-50(3)11-10-29(57)53(6,47(70)71)28(50)9-12-51(27,4)52(21,5)16-30(54)58)48(72)80-46-41(69)42(79-45-40(68)36(64)32(60)24(18-56)76-45)34(62)26(78-46)20-74-44-39(67)37(65)33(61)25(77-44)19-73-43-38(66)35(63)31(59)23(17-55)75-43/h7,22-46,55-69H,8-20H2,1-6H3,(H,70,71)/t22-,23+,24+,25+,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43+,44+,45-,46-,50-,51-,52-,53+,54+/m1/s1
• InChIKey: LFKSRIMDBJISIP-YDYDHVTFSA-N
• XLogP: -4.00
• TPSA: 431.66 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 25
• Rotatable Bonds: 13
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.26
LogP ≤ 5	-4.00
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,4S,4aS,6aR,6bS,8S,8aS,12aR,14aR,14bR)-8a-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-3,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid (CID 163003818) is (3S,4S,4aS,6aR,6bS,8S,8aS,12aR,14aR,14bR)-8a-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-3,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid.

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

The canonical SMILES for (3S,4S,4aS,6aR,6bS,8S,8aS,12aR,14aR,14bR)-8a-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-3,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid is CC1(C)CC[C@]2(C(=O)O[C@H]3O[C@@H](CO[C@H]4O[C@@H](CO[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2O.

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

The InChIKey is LFKSRIMDBJISIP-YDYDHVTFSA-N. The full InChI is InChI=1S/C54H86O26/c1-49(2)13-14-54(22(15-49)21-7-8-27-50(3)11-10-29(57)53(6,47(70)71)28(50)9-12-51(27,4)52(21,5)16-30(54)58)48(72)80-46-41(69)42(79-45-40(68)36(64)32(60)24(18-56)76-45)34(62)26(78-46)20-74-44-39(67)37(65)33(61)25(77-44)19-73-43-38(66)35(63)31(59)23(17-55)75-43/h7,22-46,55-69H,8-20H2,1-6H3,(H,70,71)/t22-,23+,24+,25+,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43+,44+,45-,46-,50-,51-,52-,53+,54+/m1/s1.

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

(3S,4S,4aS,6aR,6bS,8S,8aS,12aR,14aR,14bR)-8a-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-3,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid has a molecular weight of 1151.26 g/mol, XLogP of -4.00, 13 rotatable bonds, 16 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,4aS,6aR,6bS,8S,8aS,12aR,14aR,14bR)-8a-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-3,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid is sourced from PubChem (CID 163003818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).