[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aS,4bR,6aS,7R,8R,9R,10aS,10bR)-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate

C36H56O11 — CID 162888903

About [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aS,4bR,6aS,7R,8R,9R,10aS,10bR)-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aS,4bR,6aS,7R,8R,9R,10aS,10bR)-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate (PubChem CID 162888903) has the molecular formula C36H56O11 and a molecular weight of 664.83 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aS,4bR,6aS,7R,8R,9R,10aS,10bR)-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aS,4bR,6aS,7R,8R,9R,10aS,10bR)-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate
• PubChem CID: 162888903
• Molecular Formula: C36H56O11
• Molecular Weight: 664.83 g/mol
• Exact Mass: 664.38
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aS,4bR,6aS,7R,8R,9R,10aS,10bR)-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate
• SMILES: CC(=O)[C@@H](C)CC[C@@]1(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C=C[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@H]4CC[C@@]3(C)[C@]2(C)CC1
• InChI: InChI=1S/C36H56O11/c1-19(20(2)39)9-12-36(31(45)47-30-28(43)27(42)26(41)23(17-37)46-30)14-13-34(5)21(15-36)7-8-25-32(3)16-22(40)29(44)33(4,18-38)24(32)10-11-35(25,34)6/h7-8,15,19,22-30,37-38,40-44H,9-14,16-18H2,1-6H3/t19-,22+,23+,24-,25+,26+,27-,28+,29-,30-,32-,33-,34+,35+,36-/m0/s1
• InChIKey: YOPIULPSXNFAEW-IRMKURABSA-N
• XLogP: 1.78
• TPSA: 194.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.83
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aS,4bR,6aS,7R,8R,9R,10aS,10bR)-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate?

The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aS,4bR,6aS,7R,8R,9R,10aS,10bR)-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate (CID 162888903) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aS,4bR,6aS,7R,8R,9R,10aS,10bR)-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate.

What is the SMILES notation for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aS,4bR,6aS,7R,8R,9R,10aS,10bR)-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate?

The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aS,4bR,6aS,7R,8R,9R,10aS,10bR)-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate is CC(=O)[C@@H](C)CC[C@@]1(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C=C[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@H]4CC[C@@]3(C)[C@]2(C)CC1.

What is the InChIKey of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aS,4bR,6aS,7R,8R,9R,10aS,10bR)-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate?

The InChIKey is YOPIULPSXNFAEW-IRMKURABSA-N. The full InChI is InChI=1S/C36H56O11/c1-19(20(2)39)9-12-36(31(45)47-30-28(43)27(42)26(41)23(17-37)46-30)14-13-34(5)21(15-36)7-8-25-32(3)16-22(40)29(44)33(4,18-38)24(32)10-11-35(25,34)6/h7-8,15,19,22-30,37-38,40-44H,9-14,16-18H2,1-6H3/t19-,22+,23+,24-,25+,26+,27-,28+,29-,30-,32-,33-,34+,35+,36-/m0/s1.

What are the key properties of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aS,4bR,6aS,7R,8R,9R,10aS,10bR)-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate?

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aS,4bR,6aS,7R,8R,9R,10aS,10bR)-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate has a molecular weight of 664.83 g/mol, XLogP of 1.78, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aS,4bR,6aS,7R,8R,9R,10aS,10bR)-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate is sourced from PubChem (CID 162888903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).