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

C36H58O8 — CID 174028267

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

(3S,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 174028267) has the molecular formula C36H58O8 and a molecular weight of 618.85 g/mol. Its IUPAC name is (3S,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 174028267
• Molecular Formula: C36H58O8
• Molecular Weight: 618.85 g/mol
• Exact Mass: 618.41
• IUPAC Name: (3S,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxyoxane-2-carboxylic acid
• SMILES: CC1(C)CC2C3=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC(C(=O)O)[C@@H](O)CC6O)[C@](C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)C1
• InChI: InChI=1S/C36H58O8/c1-31(2)17-21-20-8-9-25-33(4)12-11-27(43-30-23(39)16-22(38)28(44-30)29(41)42)34(5,19-37)24(33)10-13-36(25,7)35(20,6)15-14-32(21,3)26(40)18-31/h8,21-28,30,37-40H,9-19H2,1-7H3,(H,41,42)/t21?,22-,23?,24?,25?,26+,27-,28?,30+,32+,33-,34+,35+,36+/m0/s1
• InChIKey: SIGZNYQFJMDGNG-JDOHJDNSSA-N
• XLogP: 5.06
• TPSA: 136.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.85
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (3S,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxyoxane-2-carboxylic acid (CID 174028267) is (3S,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxyoxane-2-carboxylic acid.

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

The canonical SMILES for (3S,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxyoxane-2-carboxylic acid is CC1(C)CC2C3=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC(C(=O)O)[C@@H](O)CC6O)[C@](C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)C1.

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

The InChIKey is SIGZNYQFJMDGNG-JDOHJDNSSA-N. The full InChI is InChI=1S/C36H58O8/c1-31(2)17-21-20-8-9-25-33(4)12-11-27(43-30-23(39)16-22(38)28(44-30)29(41)42)34(5,19-37)24(33)10-13-36(25,7)35(20,6)15-14-32(21,3)26(40)18-31/h8,21-28,30,37-40H,9-19H2,1-7H3,(H,41,42)/t21?,22-,23?,24?,25?,26+,27-,28?,30+,32+,33-,34+,35+,36+/m0/s1.

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

(3S,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 618.85 g/mol, XLogP of 5.06, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 174028267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).