methyl (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-11-[(E)-3-phenylprop-2-enoyl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

C40H56O7 — CID 155537970

About methyl (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-11-[(E)-3-phenylprop-2-enoyl]oxy-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)-8,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-11-[(E)-3-phenylprop-2-enoyl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate (PubChem CID 155537970) has the molecular formula C40H56O7 and a molecular weight of 648.88 g/mol. Its IUPAC name is methyl (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-11-[(E)-3-phenylprop-2-enoyl]oxy-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)-8,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-11-[(E)-3-phenylprop-2-enoyl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
• PubChem CID: 155537970
• Molecular Formula: C40H56O7
• Molecular Weight: 648.88 g/mol
• Exact Mass: 648.40
• IUPAC Name: methyl (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-11-[(E)-3-phenylprop-2-enoyl]oxy-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(=O)/C=C/c5ccccc5)[C@H](O)[C@@](C)(CO)[C@@H]4[C@H](O)C[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C40H56O7/c1-24-17-18-40(35(45)46-7)20-19-38(5)27(32(40)25(24)2)14-15-30-36(3)22-29(47-31(43)16-13-26-11-9-8-10-12-26)34(44)37(4,23-41)33(36)28(42)21-39(30,38)6/h8-14,16,24-25,28-30,32-34,41-42,44H,15,17-23H2,1-7H3/b16-13+/t24-,25+,28-,29-,30-,32+,33-,34+,36-,37+,38-,39-,40+/m1/s1
• InChIKey: QYIGUWAZQFTBMO-KWCQNJLWSA-N
• XLogP: 6.36
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.88
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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)-8,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-11-[(E)-3-phenylprop-2-enoyl]oxy-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)-8,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-11-[(E)-3-phenylprop-2-enoyl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate (CID 155537970) is methyl (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-11-[(E)-3-phenylprop-2-enoyl]oxy-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)-8,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-11-[(E)-3-phenylprop-2-enoyl]oxy-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)-8,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-11-[(E)-3-phenylprop-2-enoyl]oxy-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(=O)/C=C/c5ccccc5)[C@H](O)[C@@](C)(CO)[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)-8,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-11-[(E)-3-phenylprop-2-enoyl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

The InChIKey is QYIGUWAZQFTBMO-KWCQNJLWSA-N. The full InChI is InChI=1S/C40H56O7/c1-24-17-18-40(35(45)46-7)20-19-38(5)27(32(40)25(24)2)14-15-30-36(3)22-29(47-31(43)16-13-26-11-9-8-10-12-26)34(44)37(4,23-41)33(36)28(42)21-39(30,38)6/h8-14,16,24-25,28-30,32-34,41-42,44H,15,17-23H2,1-7H3/b16-13+/t24-,25+,28-,29-,30-,32+,33-,34+,36-,37+,38-,39-,40+/m1/s1.

What are the key properties of methyl (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-11-[(E)-3-phenylprop-2-enoyl]oxy-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)-8,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-11-[(E)-3-phenylprop-2-enoyl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate has a molecular weight of 648.88 g/mol, XLogP of 6.36, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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)-8,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-11-[(E)-3-phenylprop-2-enoyl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 155537970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).