(2S,3S,4R,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,14bR)-8a-carboxy-8-hydroxy-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,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

C41H64O14 — CID 23955879

About (2S,3S,4R,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,14bR)-8a-carboxy-8-hydroxy-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,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,14bR)-8a-carboxy-8-hydroxy-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,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 23955879) has the molecular formula C41H64O14 and a molecular weight of 780.95 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,14bR)-8a-carboxy-8-hydroxy-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,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,14bR)-8a-carboxy-8-hydroxy-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,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 23955879
• Molecular Formula: C41H64O14
• Molecular Weight: 780.95 g/mol
• Exact Mass: 780.43
• IUPAC Name: (2S,3S,4R,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,14bR)-8a-carboxy-8-hydroxy-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,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: CC1(C)CC[C@@]2(C(=O)O)C(C1)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@H]6OC[C@](O)(CO)[C@H]6O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O
• InChI: InChI=1S/C41H64O14/c1-35(2)14-15-41(34(49)50)21(16-35)20-8-9-23-37(5)12-11-25(36(3,4)22(37)10-13-38(23,6)39(20,7)17-24(41)43)53-32-27(45)26(44)28(29(55-32)31(47)48)54-33-30(46)40(51,18-42)19-52-33/h8,21-30,32-33,42-46,51H,9-19H2,1-7H3,(H,47,48)(H,49,50)/t21?,22?,23?,24-,25+,26-,27-,28+,29+,30+,32-,33-,37+,38-,39-,40-,41-/m1/s1
• InChIKey: VPPAASOCCLIWLC-IWWQANDSSA-N
• XLogP: 2.59
• TPSA: 232.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.95
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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,3S,4R,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,14bR)-8a-carboxy-8-hydroxy-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,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4R,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,14bR)-8a-carboxy-8-hydroxy-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,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (CID 23955879) is (2S,3S,4R,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,14bR)-8a-carboxy-8-hydroxy-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,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4R,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,14bR)-8a-carboxy-8-hydroxy-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,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4R,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,14bR)-8a-carboxy-8-hydroxy-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,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is CC1(C)CC[C@@]2(C(=O)O)C(C1)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@H]6OC[C@](O)(CO)[C@H]6O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O.

What is the InChIKey of (2S,3S,4R,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,14bR)-8a-carboxy-8-hydroxy-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,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The InChIKey is VPPAASOCCLIWLC-IWWQANDSSA-N. The full InChI is InChI=1S/C41H64O14/c1-35(2)14-15-41(34(49)50)21(16-35)20-8-9-23-37(5)12-11-25(36(3,4)22(37)10-13-38(23,6)39(20,7)17-24(41)43)53-32-27(45)26(44)28(29(55-32)31(47)48)54-33-30(46)40(51,18-42)19-52-33/h8,21-30,32-33,42-46,51H,9-19H2,1-7H3,(H,47,48)(H,49,50)/t21?,22?,23?,24-,25+,26-,27-,28+,29+,30+,32-,33-,37+,38-,39-,40-,41-/m1/s1.

What are the key properties of (2S,3S,4R,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,14bR)-8a-carboxy-8-hydroxy-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,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

(2S,3S,4R,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,14bR)-8a-carboxy-8-hydroxy-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,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 780.95 g/mol, XLogP of 2.59, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,14bR)-8a-carboxy-8-hydroxy-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,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 23955879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).