(3R,4R,6aR,6bS,8aR,11R,12S,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid;(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol

C38H61NO10 — CID 11856650

About (3R,4R,6aR,6bS,8aR,11R,12S,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid;(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol

(3R,4R,6aR,6bS,8aR,11R,12S,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid;(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol (PubChem CID 11856650) has the molecular formula C38H61NO10 and a molecular weight of 691.90 g/mol. Its IUPAC name is (3R,4R,6aR,6bS,8aR,11R,12S,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid;(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol.

Molecular Properties

• Compound Name: (3R,4R,6aR,6bS,8aR,11R,12S,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid;(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
• PubChem CID: 11856650
• Molecular Formula: C38H61NO10
• Molecular Weight: 691.90 g/mol
• Exact Mass: 691.43
• IUPAC Name: (3R,4R,6aR,6bS,8aR,11R,12S,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid;(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
• SMILES: CC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@]3(C)C2C(=O)C=C2C4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O.N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
• InChI: InChI=1S/C32H48O5.C6H13NO5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7;7-3-5(10)4(9)2(1-8)12-6(3)11/h17-19,23-26H,9-16H2,1-8H3,(H,35,36);2-6,8-11H,1,7H2/t18-,19+,23?,24-,25?,26?,28-,29+,30-,31-,32-;2-,3-,4-,5-,6-/m11/s1
• InChIKey: LDULYPSSVUHHEM-NKZVKPEQSA-N
• XLogP: 3.58
• TPSA: 196.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.90
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6aR,6bS,8aR,11R,12S,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid;(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol?

The IUPAC name of (3R,4R,6aR,6bS,8aR,11R,12S,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid;(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol (CID 11856650) is (3R,4R,6aR,6bS,8aR,11R,12S,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid;(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol.

What is the SMILES notation for (3R,4R,6aR,6bS,8aR,11R,12S,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid;(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol?

The canonical SMILES for (3R,4R,6aR,6bS,8aR,11R,12S,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid;(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol is CC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@]3(C)C2C(=O)C=C2C4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O.N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O.

What is the InChIKey of (3R,4R,6aR,6bS,8aR,11R,12S,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid;(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol?

The InChIKey is LDULYPSSVUHHEM-NKZVKPEQSA-N. The full InChI is InChI=1S/C32H48O5.C6H13NO5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7;7-3-5(10)4(9)2(1-8)12-6(3)11/h17-19,23-26H,9-16H2,1-8H3,(H,35,36);2-6,8-11H,1,7H2/t18-,19+,23?,24-,25?,26?,28-,29+,30-,31-,32-;2-,3-,4-,5-,6-/m11/s1.

What are the key properties of (3R,4R,6aR,6bS,8aR,11R,12S,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid;(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol?

(3R,4R,6aR,6bS,8aR,11R,12S,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid;(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol has a molecular weight of 691.90 g/mol, XLogP of 3.58, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,6aR,6bS,8aR,11R,12S,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid;(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol is sourced from PubChem (CID 11856650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).