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

C53H84O21 — CID 163036992

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

(2R,3R,4R,5S,6S)-6-[[(3R,4aS,6aS,6bS,7R,8R,8aS,9R,12aR,14aR,14bS)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(3-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 163036992) has the molecular formula C53H84O21 and a molecular weight of 1057.23 g/mol. Its IUPAC name is (2R,3R,4R,5S,6S)-6-[[(3R,4aS,6aS,6bS,7R,8R,8aS,9R,12aR,14aR,14bS)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(3-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4R,5S,6S)-6-[[(3R,4aS,6aS,6bS,7R,8R,8aS,9R,12aR,14aR,14bS)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(3-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 163036992
• Molecular Formula: C53H84O21
• Molecular Weight: 1057.23 g/mol
• Exact Mass: 1056.55
• IUPAC Name: (2R,3R,4R,5S,6S)-6-[[(3R,4aS,6aS,6bS,7R,8R,8aS,9R,12aR,14aR,14bS)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(3-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: CC(C)=CC(=O)O[C@@H]1CC(C)(C)C[C@@H]2C3=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](C)[C@H](O)[C@@H](O)[C@@H]7O)[C@@H](O)[C@@H]6O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@H]5CC[C@]4(C)[C@]3(C)[C@@H](O)[C@H](O)[C@@]21CO
• InChI: InChI=1S/C53H84O21/c1-22(2)17-31(56)70-30-19-48(4,5)18-25-24-11-12-28-50(8)15-14-29(49(6,7)27(50)13-16-51(28,9)52(24,10)42(64)43(65)53(25,30)21-55)71-47-40(73-46-37(62)35(60)33(58)26(20-54)69-46)38(63)39(41(74-47)44(66)67)72-45-36(61)34(59)32(57)23(3)68-45/h11,17,23,25-30,32-43,45-47,54-55,57-65H,12-16,18-21H2,1-10H3,(H,66,67)/t23-,25+,26-,27+,28+,29+,30+,32-,33-,34+,35+,36-,37-,38+,39+,40-,41+,42-,43-,45+,46+,47-,50+,51-,52-,53-/m0/s1
• InChIKey: ITGOZFMAZGVHMT-NGDBSXLOSA-N
• XLogP: 0.16
• TPSA: 341.51 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.23
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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,6aS,6bS,7R,8R,8aS,9R,12aR,14aR,14bS)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(3-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (2R,3R,4R,5S,6S)-6-[[(3R,4aS,6aS,6bS,7R,8R,8aS,9R,12aR,14aR,14bS)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(3-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid (CID 163036992) is (2R,3R,4R,5S,6S)-6-[[(3R,4aS,6aS,6bS,7R,8R,8aS,9R,12aR,14aR,14bS)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(3-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid.

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

The canonical SMILES for (2R,3R,4R,5S,6S)-6-[[(3R,4aS,6aS,6bS,7R,8R,8aS,9R,12aR,14aR,14bS)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(3-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid is CC(C)=CC(=O)O[C@@H]1CC(C)(C)C[C@@H]2C3=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](C)[C@H](O)[C@@H](O)[C@@H]7O)[C@@H](O)[C@@H]6O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@H]5CC[C@]4(C)[C@]3(C)[C@@H](O)[C@H](O)[C@@]21CO.

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

The InChIKey is ITGOZFMAZGVHMT-NGDBSXLOSA-N. The full InChI is InChI=1S/C53H84O21/c1-22(2)17-31(56)70-30-19-48(4,5)18-25-24-11-12-28-50(8)15-14-29(49(6,7)27(50)13-16-51(28,9)52(24,10)42(64)43(65)53(25,30)21-55)71-47-40(73-46-37(62)35(60)33(58)26(20-54)69-46)38(63)39(41(74-47)44(66)67)72-45-36(61)34(59)32(57)23(3)68-45/h11,17,23,25-30,32-43,45-47,54-55,57-65H,12-16,18-21H2,1-10H3,(H,66,67)/t23-,25+,26-,27+,28+,29+,30+,32-,33-,34+,35+,36-,37-,38+,39+,40-,41+,42-,43-,45+,46+,47-,50+,51-,52-,53-/m0/s1.

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

(2R,3R,4R,5S,6S)-6-[[(3R,4aS,6aS,6bS,7R,8R,8aS,9R,12aR,14aR,14bS)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(3-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 1057.23 g/mol, XLogP of 0.16, 11 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S,6S)-6-[[(3R,4aS,6aS,6bS,7R,8R,8aS,9R,12aR,14aR,14bS)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(3-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 163036992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).