[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aS,4bR,7S,8R,10aR,10bR,12S)-8,12-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3R)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylate

C36H58O11 — CID 71605592

About [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aS,4bR,7S,8R,10aR,10bR,12S)-8,12-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3R)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylate

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aS,4bR,7S,8R,10aR,10bR,12S)-8,12-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3R)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylate (PubChem CID 71605592) has the molecular formula C36H58O11 and a molecular weight of 666.85 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aS,4bR,7S,8R,10aR,10bR,12S)-8,12-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3R)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b,11,12-decahydro-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,7S,8R,10aR,10bR,12S)-8,12-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3R)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylate
• PubChem CID: 71605592
• Molecular Formula: C36H58O11
• Molecular Weight: 666.85 g/mol
• Exact Mass: 666.40
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aS,4bR,7S,8R,10aR,10bR,12S)-8,12-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3R)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b,11,12-decahydro-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=C2[C@@H](O)C[C@@H]3[C@@]4(C)CC[C@@H](O)[C@](C)(CO)C4CC[C@@]3(C)[C@]2(C)CC1
• InChI: InChI=1S/C36H58O11/c1-19(20(2)39)7-12-36(31(45)47-30-29(44)28(43)27(42)23(17-37)46-30)14-13-34(5)21(16-36)22(40)15-25-32(3)10-9-26(41)33(4,18-38)24(32)8-11-35(25,34)6/h16,19,22-30,37-38,40-44H,7-15,17-18H2,1-6H3/t19-,22+,23-,24?,25-,26-,27-,28+,29-,30+,32+,33-,34-,35-,36+/m1/s1
• InChIKey: OYOAHKSCSUHZSN-DNSLLARWSA-N
• XLogP: 2.00
• 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	666.85
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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,7S,8R,10aR,10bR,12S)-8,12-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3R)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b,11,12-decahydro-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,7S,8R,10aR,10bR,12S)-8,12-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3R)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylate (CID 71605592) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aS,4bR,7S,8R,10aR,10bR,12S)-8,12-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3R)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b,11,12-decahydro-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,7S,8R,10aR,10bR,12S)-8,12-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3R)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b,11,12-decahydro-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,7S,8R,10aR,10bR,12S)-8,12-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3R)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b,11,12-decahydro-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=C2[C@@H](O)C[C@@H]3[C@@]4(C)CC[C@@H](O)[C@](C)(CO)C4CC[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,7S,8R,10aR,10bR,12S)-8,12-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3R)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylate?

The InChIKey is OYOAHKSCSUHZSN-DNSLLARWSA-N. The full InChI is InChI=1S/C36H58O11/c1-19(20(2)39)7-12-36(31(45)47-30-29(44)28(43)27(42)23(17-37)46-30)14-13-34(5)21(16-36)22(40)15-25-32(3)10-9-26(41)33(4,18-38)24(32)8-11-35(25,34)6/h16,19,22-30,37-38,40-44H,7-15,17-18H2,1-6H3/t19-,22+,23-,24?,25-,26-,27-,28+,29-,30+,32+,33-,34-,35-,36+/m1/s1.

What are the key properties of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aS,4bR,7S,8R,10aR,10bR,12S)-8,12-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3R)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylate?

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aS,4bR,7S,8R,10aR,10bR,12S)-8,12-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3R)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylate has a molecular weight of 666.85 g/mol, XLogP of 2.00, 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,7S,8R,10aR,10bR,12S)-8,12-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3R)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylate is sourced from PubChem (CID 71605592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).