methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-11-methoxy-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

C36H56O7 — CID 171345223

About methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-11-methoxy-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,8aR,9R,10R,11R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-11-methoxy-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 171345223) has the molecular formula C36H56O7 and a molecular weight of 600.84 g/mol. Its IUPAC name is methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-11-methoxy-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,8aR,9R,10R,11R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-11-methoxy-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: 171345223
• Molecular Formula: C36H56O7
• Molecular Weight: 600.84 g/mol
• Exact Mass: 600.40
• IUPAC Name: methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-11-methoxy-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@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C36H56O7/c1-21-13-16-36(31(39)41-10)18-17-34(7)25(29(36)22(21)2)11-12-28-32(5)19-26(40-9)30(43-24(4)38)33(6,20-42-23(3)37)27(32)14-15-35(28,34)8/h11,21-22,26-30H,12-20H2,1-10H3/t21-,22+,26-,27-,28-,29+,30+,32+,33+,34-,35-,36+/m1/s1
• InChIKey: IJWSYSBKJJNGGD-ISQQNEPJSA-N
• XLogP: 6.92
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.84
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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,8aR,9R,10R,11R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-11-methoxy-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,8aR,9R,10R,11R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-11-methoxy-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 171345223) is methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-11-methoxy-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,8aR,9R,10R,11R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-11-methoxy-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,8aR,9R,10R,11R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-11-methoxy-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@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-11-methoxy-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 IJWSYSBKJJNGGD-ISQQNEPJSA-N. The full InChI is InChI=1S/C36H56O7/c1-21-13-16-36(31(39)41-10)18-17-34(7)25(29(36)22(21)2)11-12-28-32(5)19-26(40-9)30(43-24(4)38)33(6,20-42-23(3)37)27(32)14-15-35(28,34)8/h11,21-22,26-30H,12-20H2,1-10H3/t21-,22+,26-,27-,28-,29+,30+,32+,33+,34-,35-,36+/m1/s1.

What are the key properties of methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-11-methoxy-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,8aR,9R,10R,11R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-11-methoxy-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 600.84 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-11-methoxy-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 171345223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).