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

C47H74O18 — CID 162951188

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

(2S,3R,4S,5R,6R)-6-[[(3S,4aS,6aS,6bR,8aS,12aR,14aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 162951188) has the molecular formula C47H74O18 and a molecular weight of 927.09 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-6-[[(3S,4aS,6aS,6bR,8aS,12aR,14aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S,5R,6R)-6-[[(3S,4aS,6aS,6bR,8aS,12aR,14aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 162951188
• Molecular Formula: C47H74O18
• Molecular Weight: 927.09 g/mol
• Exact Mass: 926.49
• IUPAC Name: (2S,3R,4S,5R,6R)-6-[[(3S,4aS,6aS,6bR,8aS,12aR,14aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: CC1(C)CC[C@]2(C(=O)O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)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]7O[C@H](CO)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]2C1
• InChI: InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-33(55)30(52)28(50)23(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)31(53)35(36(64-40)37(57)58)63-38-32(54)29(51)24(20-49)60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/t22-,23+,24-,25-,26-,27+,28-,29+,30-,31+,32-,33+,34-,35-,36+,38+,39-,40-,44-,45+,46+,47+/m1/s1
• InChIKey: KQSFNXMDCOFFGW-HMCOOWAMSA-N
• XLogP: 0.87
• TPSA: 291.82 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.09
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

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

The IUPAC name of (2S,3R,4S,5R,6R)-6-[[(3S,4aS,6aS,6bR,8aS,12aR,14aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (CID 162951188) is (2S,3R,4S,5R,6R)-6-[[(3S,4aS,6aS,6bR,8aS,12aR,14aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

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

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

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

The InChIKey is KQSFNXMDCOFFGW-HMCOOWAMSA-N. The full InChI is InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-33(55)30(52)28(50)23(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)31(53)35(36(64-40)37(57)58)63-38-32(54)29(51)24(20-49)60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/t22-,23+,24-,25-,26-,27+,28-,29+,30-,31+,32-,33+,34-,35-,36+,38+,39-,40-,44-,45+,46+,47+/m1/s1.

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

(2S,3R,4S,5R,6R)-6-[[(3S,4aS,6aS,6bR,8aS,12aR,14aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 927.09 g/mol, XLogP of 0.87, 9 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6R)-6-[[(3S,4aS,6aS,6bR,8aS,12aR,14aR,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 162951188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).