(3R,4S,5S)-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]-3,4,5-trihydroxy-3-[(3S,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2-carboxylic acid

C42H66O15 — CID 162977576

About (3R,4S,5S)-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]-3,4,5-trihydroxy-3-[(3S,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2-carboxylic acid

(3R,4S,5S)-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]-3,4,5-trihydroxy-3-[(3S,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2-carboxylic acid (PubChem CID 162977576) has the molecular formula C42H66O15 and a molecular weight of 810.97 g/mol. Its IUPAC name is (3R,4S,5S)-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]-3,4,5-trihydroxy-3-[(3S,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S,5S)-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]-3,4,5-trihydroxy-3-[(3S,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2-carboxylic acid
• PubChem CID: 162977576
• Molecular Formula: C42H66O15
• Molecular Weight: 810.97 g/mol
• Exact Mass: 810.44
• IUPAC Name: (3R,4S,5S)-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]-3,4,5-trihydroxy-3-[(3S,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2-carboxylic acid
• SMILES: CC1(C)CC[C@@]2(C(=O)O)C(C1)C1=CCC3[C@@]4(C)CC[C@H](OC5OC(C(=O)O)[C@](O)(C6OC(CO)C(O)[C@@H](O)[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/C42H66O15/c1-36(2)14-15-41(35(52)53)20(16-36)19-8-9-23-38(5)12-11-25(37(3,4)22(38)10-13-39(23,6)40(19,7)17-24(41)44)56-34-29(48)30(49)42(54,32(57-34)33(50)51)31-28(47)27(46)26(45)21(18-43)55-31/h8,20-32,34,43-49,54H,9-18H2,1-7H3,(H,50,51)(H,52,53)/t20?,21?,22?,23?,24-,25+,26?,27-,28+,29+,30+,31?,32?,34?,38+,39-,40-,41-,42-/m1/s1
• InChIKey: JJYGWEMAXGLSBP-AARKDJSISA-N
• XLogP: 1.33
• TPSA: 264.13 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.97
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

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 (3R,4S,5S)-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]-3,4,5-trihydroxy-3-[(3S,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2-carboxylic acid?

The IUPAC name of (3R,4S,5S)-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]-3,4,5-trihydroxy-3-[(3S,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2-carboxylic acid (CID 162977576) is (3R,4S,5S)-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]-3,4,5-trihydroxy-3-[(3S,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2-carboxylic acid.

What is the SMILES notation for (3R,4S,5S)-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]-3,4,5-trihydroxy-3-[(3S,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2-carboxylic acid?

The canonical SMILES for (3R,4S,5S)-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]-3,4,5-trihydroxy-3-[(3S,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2-carboxylic acid is CC1(C)CC[C@@]2(C(=O)O)C(C1)C1=CCC3[C@@]4(C)CC[C@H](OC5OC(C(=O)O)[C@](O)(C6OC(CO)C(O)[C@@H](O)[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 (3R,4S,5S)-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]-3,4,5-trihydroxy-3-[(3S,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2-carboxylic acid?

The InChIKey is JJYGWEMAXGLSBP-AARKDJSISA-N. The full InChI is InChI=1S/C42H66O15/c1-36(2)14-15-41(35(52)53)20(16-36)19-8-9-23-38(5)12-11-25(37(3,4)22(38)10-13-39(23,6)40(19,7)17-24(41)44)56-34-29(48)30(49)42(54,32(57-34)33(50)51)31-28(47)27(46)26(45)21(18-43)55-31/h8,20-32,34,43-49,54H,9-18H2,1-7H3,(H,50,51)(H,52,53)/t20?,21?,22?,23?,24-,25+,26?,27-,28+,29+,30+,31?,32?,34?,38+,39-,40-,41-,42-/m1/s1.

What are the key properties of (3R,4S,5S)-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]-3,4,5-trihydroxy-3-[(3S,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2-carboxylic acid?

(3R,4S,5S)-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]-3,4,5-trihydroxy-3-[(3S,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2-carboxylic acid has a molecular weight of 810.97 g/mol, XLogP of 1.33, 6 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S)-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]-3,4,5-trihydroxy-3-[(3S,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2-carboxylic acid is sourced from PubChem (CID 162977576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).