[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12S,12aR,14bR)-9-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxymethyl]-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate

C46H72O15 — CID 162904139

About [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12S,12aR,14bR)-9-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxymethyl]-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate

[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12S,12aR,14bR)-9-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxymethyl]-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate (PubChem CID 162904139) has the molecular formula C46H72O15 and a molecular weight of 865.07 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12S,12aR,14bR)-9-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxymethyl]-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12S,12aR,14bR)-9-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxymethyl]-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
• PubChem CID: 162904139
• Molecular Formula: C46H72O15
• Molecular Weight: 865.07 g/mol
• Exact Mass: 864.49
• IUPAC Name: [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12S,12aR,14bR)-9-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxymethyl]-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
• SMILES: CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O)[C@H](OC[C@]2(C)[C@@H](O)C[C@H](O)[C@@]3(C)[C@H]2CC[C@]2(C)[C@H]3CC=C3[C@@H]4C[C@](C)(C(=O)O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)CC[C@]32C)O[C@H]1C
• InChI: InChI=1S/C46H72O15/c1-22-32(51)33(52)34(53)39(57-22)61-40(55)42(6)16-15-41(5)17-18-44(8)26(27(41)20-42)11-12-29-45(44,9)14-13-28-43(7,30(49)19-31(50)46(28,29)10)21-56-38-35(54)37(60-25(4)48)36(23(2)58-38)59-24(3)47/h11,22-23,27-39,49-54H,12-21H2,1-10H3/t22-,23-,27-,28-,29+,30-,31-,32-,33+,34+,35+,36-,37-,38+,39-,41+,42+,43-,44+,45+,46-/m0/s1
• InChIKey: HQBXVJDKSLYLBE-YIZACVALSA-N
• XLogP: 3.46
• TPSA: 227.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.07
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12S,12aR,14bR)-9-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxymethyl]-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate?

The IUPAC name of [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12S,12aR,14bR)-9-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxymethyl]-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate (CID 162904139) is [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12S,12aR,14bR)-9-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxymethyl]-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate.

What is the SMILES notation for [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12S,12aR,14bR)-9-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxymethyl]-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate?

The canonical SMILES for [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12S,12aR,14bR)-9-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxymethyl]-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O)[C@H](OC[C@]2(C)[C@@H](O)C[C@H](O)[C@@]3(C)[C@H]2CC[C@]2(C)[C@H]3CC=C3[C@@H]4C[C@](C)(C(=O)O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)CC[C@]32C)O[C@H]1C.

What is the InChIKey of [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12S,12aR,14bR)-9-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxymethyl]-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate?

The InChIKey is HQBXVJDKSLYLBE-YIZACVALSA-N. The full InChI is InChI=1S/C46H72O15/c1-22-32(51)33(52)34(53)39(57-22)61-40(55)42(6)16-15-41(5)17-18-44(8)26(27(41)20-42)11-12-29-45(44,9)14-13-28-43(7,30(49)19-31(50)46(28,29)10)21-56-38-35(54)37(60-25(4)48)36(23(2)58-38)59-24(3)47/h11,22-23,27-39,49-54H,12-21H2,1-10H3/t22-,23-,27-,28-,29+,30-,31-,32-,33+,34+,35+,36-,37-,38+,39-,41+,42+,43-,44+,45+,46-/m0/s1.

What are the key properties of [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12S,12aR,14bR)-9-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxymethyl]-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate?

[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12S,12aR,14bR)-9-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxymethyl]-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate has a molecular weight of 865.07 g/mol, XLogP of 3.46, 7 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12S,12aR,14bR)-9-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxymethyl]-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate is sourced from PubChem (CID 162904139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).