(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-6-[[(3R)-4-carboxy-3-hydroxybutanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxyoxan-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

C65H102O35 — CID 102054354

About (3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-6-[[(3R)-4-carboxy-3-hydroxybutanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxyoxan-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,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-6-[[(3R)-4-carboxy-3-hydroxybutanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxyoxan-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 102054354) has the molecular formula C65H102O35 and a molecular weight of 1443.50 g/mol. Its IUPAC name is (3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-6-[[(3R)-4-carboxy-3-hydroxybutanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxyoxan-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,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-6-[[(3R)-4-carboxy-3-hydroxybutanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxyoxan-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: 102054354
• Molecular Formula: C65H102O35
• Molecular Weight: 1443.50 g/mol
• Exact Mass: 1442.62
• IUPAC Name: (3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-6-[[(3R)-4-carboxy-3-hydroxybutanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxyoxan-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](COC(=O)C[C@H](O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C65H102O35/c1-60(2)13-14-65(26(17-60)25-7-8-32-61(3)11-10-34(69)64(6,58(87)88)33(61)9-12-62(32,4)63(25,5)18-35(65)70)59(89)100-57-50(86)52(41(77)30(96-57)22-91-54-47(83)44(80)40(76)29(95-54)21-90-37(73)16-24(68)15-36(71)72)99-56-49(85)45(81)51(98-55-48(84)43(79)39(75)28(20-67)94-55)31(97-56)23-92-53-46(82)42(78)38(74)27(19-66)93-53/h7,24,26-35,38-57,66-70,74-86H,8-23H2,1-6H3,(H,71,72)(H,87,88)/t24-,26+,27-,28-,29-,30-,31-,32-,33-,34+,35-,38+,39-,40-,41-,42+,43+,44+,45-,46-,47-,48+,49-,50-,51-,52+,53+,54-,55-,56+,57+,61-,62-,63-,64+,65-/m1/s1
• InChIKey: CEFASGPDZRIJBZ-CICKPALQSA-N
• XLogP: -6.40
• TPSA: 574.41 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 33
• Rotatable Bonds: 21
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1443.50
LogP ≤ 5	-6.40
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-6-[[(3R)-4-carboxy-3-hydroxybutanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxyoxan-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,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-6-[[(3R)-4-carboxy-3-hydroxybutanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxyoxan-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 102054354) is (3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-6-[[(3R)-4-carboxy-3-hydroxybutanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxyoxan-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,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-6-[[(3R)-4-carboxy-3-hydroxybutanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxyoxan-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,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-6-[[(3R)-4-carboxy-3-hydroxybutanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxyoxan-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](COC(=O)C[C@H](O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of (3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-6-[[(3R)-4-carboxy-3-hydroxybutanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxyoxan-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 CEFASGPDZRIJBZ-CICKPALQSA-N. The full InChI is InChI=1S/C65H102O35/c1-60(2)13-14-65(26(17-60)25-7-8-32-61(3)11-10-34(69)64(6,58(87)88)33(61)9-12-62(32,4)63(25,5)18-35(65)70)59(89)100-57-50(86)52(41(77)30(96-57)22-91-54-47(83)44(80)40(76)29(95-54)21-90-37(73)16-24(68)15-36(71)72)99-56-49(85)45(81)51(98-55-48(84)43(79)39(75)28(20-67)94-55)31(97-56)23-92-53-46(82)42(78)38(74)27(19-66)93-53/h7,24,26-35,38-57,66-70,74-86H,8-23H2,1-6H3,(H,71,72)(H,87,88)/t24-,26+,27-,28-,29-,30-,31-,32-,33-,34+,35-,38+,39-,40-,41-,42+,43+,44+,45-,46-,47-,48+,49-,50-,51-,52+,53+,54-,55-,56+,57+,61-,62-,63-,64+,65-/m1/s1.

What are the key properties of (3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-6-[[(3R)-4-carboxy-3-hydroxybutanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxyoxan-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,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-6-[[(3R)-4-carboxy-3-hydroxybutanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxyoxan-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 1443.50 g/mol, XLogP of -6.40, 21 rotatable bonds, 20 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-6-[[(3R)-4-carboxy-3-hydroxybutanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxyoxan-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 102054354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).