(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,8aR,12aS,14aS,14bR)-8a-carboxy-4-formyl-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

C46H70O19 — CID 170619976

About (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,8aR,12aS,14aS,14bR)-8a-carboxy-4-formyl-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,8aR,12aS,14aS,14bR)-8a-carboxy-4-formyl-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 170619976) has the molecular formula C46H70O19 and a molecular weight of 927.05 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,8aR,12aS,14aS,14bR)-8a-carboxy-4-formyl-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,8aR,12aS,14aS,14bR)-8a-carboxy-4-formyl-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 170619976
• Molecular Formula: C46H70O19
• Molecular Weight: 927.05 g/mol
• Exact Mass: 926.45
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,8aR,12aS,14aS,14bR)-8a-carboxy-4-formyl-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: CC1(C)CC[C@]2(C(=O)O)CCC3C(=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]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6OC(CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)[C@@H]5CC[C@@]34C)[C@@H]2C1
• InChI: InChI=1S/C46H70O19/c1-42(2)14-15-46(41(58)59)13-8-21-20(22(46)16-42)6-7-25-43(21,3)11-9-26-44(25,4)12-10-27(45(26,5)19-48)62-40-36(65-39-32(54)30(52)29(51)24(17-47)61-39)34(33(55)35(64-40)37(56)57)63-38-31(53)28(50)23(49)18-60-38/h6,19,21-36,38-40,47,49-55H,7-18H2,1-5H3,(H,56,57)(H,58,59)/t21?,22-,23+,24?,25-,26+,27-,28-,29-,30-,31+,32+,33-,34-,35-,36+,38-,39-,40+,43-,44+,45-,46+/m0/s1
• InChIKey: PLXQKLIGGHZTHO-VTVRNQRLSA-N
• XLogP: 0.23
• TPSA: 308.89 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.05
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

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 (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,8aR,12aS,14aS,14bR)-8a-carboxy-4-formyl-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,8aR,12aS,14aS,14bR)-8a-carboxy-4-formyl-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (CID 170619976) is (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,8aR,12aS,14aS,14bR)-8a-carboxy-4-formyl-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,8aR,12aS,14aS,14bR)-8a-carboxy-4-formyl-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,8aR,12aS,14aS,14bR)-8a-carboxy-4-formyl-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)CCC3C(=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]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6OC(CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)[C@@H]5CC[C@@]34C)[C@@H]2C1.

What is the InChIKey of (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,8aR,12aS,14aS,14bR)-8a-carboxy-4-formyl-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is PLXQKLIGGHZTHO-VTVRNQRLSA-N. The full InChI is InChI=1S/C46H70O19/c1-42(2)14-15-46(41(58)59)13-8-21-20(22(46)16-42)6-7-25-43(21,3)11-9-26-44(25,4)12-10-27(45(26,5)19-48)62-40-36(65-39-32(54)30(52)29(51)24(17-47)61-39)34(33(55)35(64-40)37(56)57)63-38-31(53)28(50)23(49)18-60-38/h6,19,21-36,38-40,47,49-55H,7-18H2,1-5H3,(H,56,57)(H,58,59)/t21?,22-,23+,24?,25-,26+,27-,28-,29-,30-,31+,32+,33-,34-,35-,36+,38-,39-,40+,43-,44+,45-,46+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,8aR,12aS,14aS,14bR)-8a-carboxy-4-formyl-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,8aR,12aS,14aS,14bR)-8a-carboxy-4-formyl-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 927.05 g/mol, XLogP of 0.23, 10 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,8aR,12aS,14aS,14bR)-8a-carboxy-4-formyl-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,6b,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 170619976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).