(2R,3R,4R,5S,6S)-6-[[(3R,4aS,6aR,6bS,8aR,12aR,14aS,14bS)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

C46H72O17 — CID 162919987

About (2R,3R,4R,5S,6S)-6-[[(3R,4aS,6aR,6bS,8aR,12aR,14aS,14bS)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

(2R,3R,4R,5S,6S)-6-[[(3R,4aS,6aR,6bS,8aR,12aR,14aS,14bS)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 162919987) has the molecular formula C46H72O17 and a molecular weight of 897.06 g/mol. Its IUPAC name is (2R,3R,4R,5S,6S)-6-[[(3R,4aS,6aR,6bS,8aR,12aR,14aS,14bS)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4R,5S,6S)-6-[[(3R,4aS,6aR,6bS,8aR,12aR,14aS,14bS)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 162919987
• Molecular Formula: C46H72O17
• Molecular Weight: 897.06 g/mol
• Exact Mass: 896.48
• IUPAC Name: (2R,3R,4R,5S,6S)-6-[[(3R,4aS,6aR,6bS,8aR,12aR,14aS,14bS)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: CC1(C)CC[C@@]2(C(=O)O)CC[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]7OC[C@@](O)(CO)[C@@H]7O)[C@@H](O)[C@@H]6O[C@H]6OC[C@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1
• InChI: InChI=1S/C46H72O17/c1-40(2)14-16-45(39(55)56)17-15-43(6)22(23(45)18-40)8-9-26-42(5)12-11-27(41(3,4)25(42)10-13-44(26,43)7)60-37-32(62-36-29(50)28(49)24(48)19-58-36)30(51)31(33(63-37)35(53)54)61-38-34(52)46(57,20-47)21-59-38/h8,23-34,36-38,47-52,57H,9-21H2,1-7H3,(H,53,54)(H,55,56)/t23-,24+,25-,26+,27-,28-,29+,30-,31-,32+,33-,34-,36-,37+,38-,42-,43-,44-,45-,46+/m1/s1
• InChIKey: WOVNRYOJYHCTKF-JBVBIVKDSA-N
• XLogP: 2.08
• TPSA: 271.59 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.06
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6S)-6-[[(3R,4aS,6aR,6bS,8aR,12aR,14aS,14bS)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (2R,3R,4R,5S,6S)-6-[[(3R,4aS,6aR,6bS,8aR,12aR,14aS,14bS)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (CID 162919987) is (2R,3R,4R,5S,6S)-6-[[(3R,4aS,6aR,6bS,8aR,12aR,14aS,14bS)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,3R,4R,5S,6S)-6-[[(3R,4aS,6aR,6bS,8aR,12aR,14aS,14bS)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,3R,4R,5S,6S)-6-[[(3R,4aS,6aR,6bS,8aR,12aR,14aS,14bS)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is CC1(C)CC[C@@]2(C(=O)O)CC[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]7OC[C@@](O)(CO)[C@@H]7O)[C@@H](O)[C@@H]6O[C@H]6OC[C@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1.

What is the InChIKey of (2R,3R,4R,5S,6S)-6-[[(3R,4aS,6aR,6bS,8aR,12aR,14aS,14bS)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is WOVNRYOJYHCTKF-JBVBIVKDSA-N. The full InChI is InChI=1S/C46H72O17/c1-40(2)14-16-45(39(55)56)17-15-43(6)22(23(45)18-40)8-9-26-42(5)12-11-27(41(3,4)25(42)10-13-44(26,43)7)60-37-32(62-36-29(50)28(49)24(48)19-58-36)30(51)31(33(63-37)35(53)54)61-38-34(52)46(57,20-47)21-59-38/h8,23-34,36-38,47-52,57H,9-21H2,1-7H3,(H,53,54)(H,55,56)/t23-,24+,25-,26+,27-,28-,29+,30-,31-,32+,33-,34-,36-,37+,38-,42-,43-,44-,45-,46+/m1/s1.

What are the key properties of (2R,3R,4R,5S,6S)-6-[[(3R,4aS,6aR,6bS,8aR,12aR,14aS,14bS)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

(2R,3R,4R,5S,6S)-6-[[(3R,4aS,6aR,6bS,8aR,12aR,14aS,14bS)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 897.06 g/mol, XLogP of 2.08, 9 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S,6S)-6-[[(3R,4aS,6aR,6bS,8aR,12aR,14aS,14bS)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 162919987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).