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

C39H62O10 — CID 45270689

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

methyl (2R,4aS,6aS,6aS,6bR,8aR,9R,10S,12S,12aR,14bS)-9-(acetyloxymethyl)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-12-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate (PubChem CID 45270689) has the molecular formula C39H62O10 and a molecular weight of 690.92 g/mol. Its IUPAC name is methyl (2R,4aS,6aS,6aS,6bR,8aR,9R,10S,12S,12aR,14bS)-9-(acetyloxymethyl)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-12-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,4aS,6aS,6aS,6bR,8aR,9R,10S,12S,12aR,14bS)-9-(acetyloxymethyl)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-12-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
• PubChem CID: 45270689
• Molecular Formula: C39H62O10
• Molecular Weight: 690.92 g/mol
• Exact Mass: 690.43
• IUPAC Name: methyl (2R,4aS,6aS,6aS,6bR,8aR,9R,10S,12S,12aR,14bS)-9-(acetyloxymethyl)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-12-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
• SMILES: COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C[C@H](O)[C@@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@H]2C1
• InChI: InChI=1S/C39H62O10/c1-21-29(42)30(43)31(44)32(48-21)49-28-18-27(41)36(5,20-47-22(2)40)25-12-13-38(7)26(39(25,28)8)11-10-23-24-19-35(4,33(45)46-9)15-14-34(24,3)16-17-37(23,38)6/h10,21,24-32,41-44H,11-20H2,1-9H3/t21-,24+,25-,26-,27-,28-,29-,30+,31+,32-,34+,35+,36-,37+,38+,39-/m0/s1
• InChIKey: WAOMUZQRLPETGE-PBOBTCEMSA-N
• XLogP: 4.69
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.92
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	4
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 methyl (2R,4aS,6aS,6aS,6bR,8aR,9R,10S,12S,12aR,14bS)-9-(acetyloxymethyl)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-12-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate?

The IUPAC name of methyl (2R,4aS,6aS,6aS,6bR,8aR,9R,10S,12S,12aR,14bS)-9-(acetyloxymethyl)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-12-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate (CID 45270689) is methyl (2R,4aS,6aS,6aS,6bR,8aR,9R,10S,12S,12aR,14bS)-9-(acetyloxymethyl)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-12-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate.

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

The canonical SMILES for methyl (2R,4aS,6aS,6aS,6bR,8aR,9R,10S,12S,12aR,14bS)-9-(acetyloxymethyl)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-12-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate is COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C[C@H](O)[C@@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@H]2C1.

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

The InChIKey is WAOMUZQRLPETGE-PBOBTCEMSA-N. The full InChI is InChI=1S/C39H62O10/c1-21-29(42)30(43)31(44)32(48-21)49-28-18-27(41)36(5,20-47-22(2)40)25-12-13-38(7)26(39(25,28)8)11-10-23-24-19-35(4,33(45)46-9)15-14-34(24,3)16-17-37(23,38)6/h10,21,24-32,41-44H,11-20H2,1-9H3/t21-,24+,25-,26-,27-,28-,29-,30+,31+,32-,34+,35+,36-,37+,38+,39-/m0/s1.

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

methyl (2R,4aS,6aS,6aS,6bR,8aR,9R,10S,12S,12aR,14bS)-9-(acetyloxymethyl)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-12-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate has a molecular weight of 690.92 g/mol, XLogP of 4.69, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,4aS,6aS,6aS,6bR,8aR,9R,10S,12S,12aR,14bS)-9-(acetyloxymethyl)-10-hydroxy-2,4a,6a,6b,9,12a-hexamethyl-12-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate is sourced from PubChem (CID 45270689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).