[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bS)-3,9-dihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate

C36H58O10 — CID 102428813

About [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bS)-3,9-dihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bS)-3,9-dihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate (PubChem CID 102428813) has the molecular formula C36H58O10 and a molecular weight of 650.85 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bS)-3,9-dihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bS)-3,9-dihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
• PubChem CID: 102428813
• Molecular Formula: C36H58O10
• Molecular Weight: 650.85 g/mol
• Exact Mass: 650.40
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bS)-3,9-dihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
• SMILES: CC(C)[C@@H]1C[C@H](O)[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12
• InChI: InChI=1S/C36H58O10/c1-18(2)19-15-25(40)36(31(44)46-30-29(43)28(42)27(41)21(16-37)45-30)14-13-34(5)20(26(19)36)7-8-23-32(3)11-10-24(39)33(4,17-38)22(32)9-12-35(23,34)6/h7,18-19,21-30,37-43H,8-17H2,1-6H3/t19-,21+,22+,23+,24-,25-,26-,27+,28-,29+,30-,32-,33-,34-,35+,36+/m0/s1
• InChIKey: UNKZSCIHTCCQHH-IMUZSWIWSA-N
• XLogP: 2.29
• TPSA: 177.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.85
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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] (1S,3S,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bS)-3,9-dihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?

The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bS)-3,9-dihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate (CID 102428813) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bS)-3,9-dihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate.

What is the SMILES notation for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bS)-3,9-dihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?

The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bS)-3,9-dihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate is CC(C)[C@@H]1C[C@H](O)[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12.

What is the InChIKey of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bS)-3,9-dihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?

The InChIKey is UNKZSCIHTCCQHH-IMUZSWIWSA-N. The full InChI is InChI=1S/C36H58O10/c1-18(2)19-15-25(40)36(31(44)46-30-29(43)28(42)27(41)21(16-37)45-30)14-13-34(5)20(26(19)36)7-8-23-32(3)11-10-24(39)33(4,17-38)22(32)9-12-35(23,34)6/h7,18-19,21-30,37-43H,8-17H2,1-6H3/t19-,21+,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] (1S,3S,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bS)-3,9-dihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bS)-3,9-dihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate has a molecular weight of 650.85 g/mol, XLogP of 2.29, 5 rotatable bonds, 7 hydrogen bond donors, and 10 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] (1S,3S,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bS)-3,9-dihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate is sourced from PubChem (CID 102428813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).