(2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,6bS,8S,8aS,9R,10R,12aS,14aR,14bR)-8-acetyloxy-9-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C43H66O14 — CID 10747951

About (2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,6bS,8S,8aS,9R,10R,12aS,14aR,14bR)-8-acetyloxy-9-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,6bS,8S,8aS,9R,10R,12aS,14aR,14bR)-8-acetyloxy-9-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 10747951) has the molecular formula C43H66O14 and a molecular weight of 806.99 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,6bS,8S,8aS,9R,10R,12aS,14aR,14bR)-8-acetyloxy-9-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,6bS,8S,8aS,9R,10R,12aS,14aR,14bR)-8-acetyloxy-9-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 10747951
• Molecular Formula: C43H66O14
• Molecular Weight: 806.99 g/mol
• Exact Mass: 806.45
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,6bS,8S,8aS,9R,10R,12aS,14aR,14bR)-8-acetyloxy-9-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@]2(CO)[C@@H](OC(C)=O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2CC1(C)C
• InChI: InChI=1S/C43H66O14/c1-10-21(2)36(53)57-34-33(50)43(20-45)24(17-38(34,4)5)23-11-12-26-39(6)15-14-27(55-37-31(49)29(47)30(48)32(56-37)35(51)52)40(7,19-44)25(39)13-16-41(26,8)42(23,9)18-28(43)54-22(3)46/h10-11,24-34,37,44-45,47-50H,12-20H2,1-9H3,(H,51,52)/b21-10+/t24-,25?,26+,27-,28-,29-,30-,31+,32-,33-,34-,37+,39-,40-,41+,42+,43-/m0/s1
• InChIKey: TUFFPVGNIUQUNL-UUUKBTCISA-N
• XLogP: 3.03
• TPSA: 229.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.99
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,6bS,8S,8aS,9R,10R,12aS,14aR,14bR)-8-acetyloxy-9-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,6bS,8S,8aS,9R,10R,12aS,14aR,14bR)-8-acetyloxy-9-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 10747951) is (2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,6bS,8S,8aS,9R,10R,12aS,14aR,14bR)-8-acetyloxy-9-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,6bS,8S,8aS,9R,10R,12aS,14aR,14bR)-8-acetyloxy-9-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,6bS,8S,8aS,9R,10R,12aS,14aR,14bR)-8-acetyloxy-9-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@]2(CO)[C@@H](OC(C)=O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2CC1(C)C.

What is the InChIKey of (2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,6bS,8S,8aS,9R,10R,12aS,14aR,14bR)-8-acetyloxy-9-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is TUFFPVGNIUQUNL-UUUKBTCISA-N. The full InChI is InChI=1S/C43H66O14/c1-10-21(2)36(53)57-34-33(50)43(20-45)24(17-38(34,4)5)23-11-12-26-39(6)15-14-27(55-37-31(49)29(47)30(48)32(56-37)35(51)52)40(7,19-44)25(39)13-16-41(26,8)42(23,9)18-28(43)54-22(3)46/h10-11,24-34,37,44-45,47-50H,12-20H2,1-9H3,(H,51,52)/b21-10+/t24-,25?,26+,27-,28-,29-,30-,31+,32-,33-,34-,37+,39-,40-,41+,42+,43-/m0/s1.

What are the key properties of (2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,6bS,8S,8aS,9R,10R,12aS,14aR,14bR)-8-acetyloxy-9-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,6bS,8S,8aS,9R,10R,12aS,14aR,14bR)-8-acetyloxy-9-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 806.99 g/mol, XLogP of 3.03, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,6bS,8S,8aS,9R,10R,12aS,14aR,14bR)-8-acetyloxy-9-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 10747951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).