(4R,6aR,9R,11aR,11bS)-9-[4-hydroperoxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylic acid

C33H54O14 — CID 155088411

About (4R,6aR,9R,11aR,11bS)-9-[4-hydroperoxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylic acid

(4R,6aR,9R,11aR,11bS)-9-[4-hydroperoxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylic acid (PubChem CID 155088411) has the molecular formula C33H54O14 and a molecular weight of 674.78 g/mol. Its IUPAC name is (4R,6aR,9R,11aR,11bS)-9-[4-hydroperoxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylic acid.

Molecular Properties

• Compound Name: (4R,6aR,9R,11aR,11bS)-9-[4-hydroperoxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylic acid
• PubChem CID: 155088411
• Molecular Formula: C33H54O14
• Molecular Weight: 674.78 g/mol
• Exact Mass: 674.35
• IUPAC Name: (4R,6aR,9R,11aR,11bS)-9-[4-hydroperoxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylic acid
• SMILES: C=C1C[C@@]2(C)CCC3[C@](C)(C(=O)O)CCC[C@@]3(C)[C@@H]2CC[C@@]1(C)OC1OC(CO)C(O)C(OO)C1OC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C33H54O14/c1-16-13-30(2)11-7-20-31(3,9-6-10-32(20,4)29(40)41)19(30)8-12-33(16,5)46-28-26(25(47-42)22(37)18(15-35)44-28)45-27-24(39)23(38)21(36)17(14-34)43-27/h17-28,34-39,42H,1,6-15H2,2-5H3,(H,40,41)/t17?,18?,19-,20?,21?,22?,23?,24?,25?,26?,27?,28?,30-,31+,32-,33-/m1/s1
• InChIKey: LBEMXSQUZNKTQW-WGNQCMLKSA-N
• XLogP: 0.94
• TPSA: 225.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.78
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,6aR,9R,11aR,11bS)-9-[4-hydroperoxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylic acid?

The IUPAC name of (4R,6aR,9R,11aR,11bS)-9-[4-hydroperoxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylic acid (CID 155088411) is (4R,6aR,9R,11aR,11bS)-9-[4-hydroperoxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylic acid.

What is the SMILES notation for (4R,6aR,9R,11aR,11bS)-9-[4-hydroperoxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylic acid?

The canonical SMILES for (4R,6aR,9R,11aR,11bS)-9-[4-hydroperoxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylic acid is C=C1C[C@@]2(C)CCC3[C@](C)(C(=O)O)CCC[C@@]3(C)[C@@H]2CC[C@@]1(C)OC1OC(CO)C(O)C(OO)C1OC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of (4R,6aR,9R,11aR,11bS)-9-[4-hydroperoxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylic acid?

The InChIKey is LBEMXSQUZNKTQW-WGNQCMLKSA-N. The full InChI is InChI=1S/C33H54O14/c1-16-13-30(2)11-7-20-31(3,9-6-10-32(20,4)29(40)41)19(30)8-12-33(16,5)46-28-26(25(47-42)22(37)18(15-35)44-28)45-27-24(39)23(38)21(36)17(14-34)43-27/h17-28,34-39,42H,1,6-15H2,2-5H3,(H,40,41)/t17?,18?,19-,20?,21?,22?,23?,24?,25?,26?,27?,28?,30-,31+,32-,33-/m1/s1.

What are the key properties of (4R,6aR,9R,11aR,11bS)-9-[4-hydroperoxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylic acid?

(4R,6aR,9R,11aR,11bS)-9-[4-hydroperoxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylic acid has a molecular weight of 674.78 g/mol, XLogP of 0.94, 8 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6aR,9R,11aR,11bS)-9-[4-hydroperoxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylic acid is sourced from PubChem (CID 155088411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).