methyl (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-10,11-diacetyloxy-9-(acetyloxymethyl)-8-hydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

C37H56O9 — CID 155566331

About methyl (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-10,11-diacetyloxy-9-(acetyloxymethyl)-8-hydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

methyl (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-10,11-diacetyloxy-9-(acetyloxymethyl)-8-hydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate (PubChem CID 155566331) has the molecular formula C37H56O9 and a molecular weight of 644.85 g/mol. Its IUPAC name is methyl (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-10,11-diacetyloxy-9-(acetyloxymethyl)-8-hydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-10,11-diacetyloxy-9-(acetyloxymethyl)-8-hydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
• PubChem CID: 155566331
• Molecular Formula: C37H56O9
• Molecular Weight: 644.85 g/mol
• Exact Mass: 644.39
• IUPAC Name: methyl (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-10,11-diacetyloxy-9-(acetyloxymethyl)-8-hydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
• SMILES: COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]4[C@H](O)C[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C37H56O9/c1-20-13-14-37(32(42)43-10)16-15-35(8)25(29(37)21(20)2)11-12-28-33(6)18-27(45-23(4)39)31(46-24(5)40)34(7,19-44-22(3)38)30(33)26(41)17-36(28,35)9/h11,20-21,26-31,41H,12-19H2,1-10H3/t20-,21+,26-,27-,28-,29+,30-,31+,33-,34+,35-,36-,37+/m1/s1
• InChIKey: VCDXMESICKUVJY-IKJACZLISA-N
• XLogP: 5.80
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.85
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 methyl (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-10,11-diacetyloxy-9-(acetyloxymethyl)-8-hydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

The IUPAC name of methyl (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-10,11-diacetyloxy-9-(acetyloxymethyl)-8-hydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate (CID 155566331) is methyl (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-10,11-diacetyloxy-9-(acetyloxymethyl)-8-hydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate.

What is the SMILES notation for methyl (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-10,11-diacetyloxy-9-(acetyloxymethyl)-8-hydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

The canonical SMILES for methyl (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-10,11-diacetyloxy-9-(acetyloxymethyl)-8-hydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate is COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]4[C@H](O)C[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of methyl (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-10,11-diacetyloxy-9-(acetyloxymethyl)-8-hydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

The InChIKey is VCDXMESICKUVJY-IKJACZLISA-N. The full InChI is InChI=1S/C37H56O9/c1-20-13-14-37(32(42)43-10)16-15-35(8)25(29(37)21(20)2)11-12-28-33(6)18-27(45-23(4)39)31(46-24(5)40)34(7,19-44-22(3)38)30(33)26(41)17-36(28,35)9/h11,20-21,26-31,41H,12-19H2,1-10H3/t20-,21+,26-,27-,28-,29+,30-,31+,33-,34+,35-,36-,37+/m1/s1.

What are the key properties of methyl (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-10,11-diacetyloxy-9-(acetyloxymethyl)-8-hydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

methyl (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-10,11-diacetyloxy-9-(acetyloxymethyl)-8-hydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate has a molecular weight of 644.85 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-10,11-diacetyloxy-9-(acetyloxymethyl)-8-hydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 155566331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).