methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,11S,12aS,14bR)-10,11-bis[[2-[4-[(2-formylphenoxy)methyl]triazol-1-yl]acetyl]oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate

C55H66N6O11 — CID 52943583

About methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,11S,12aS,14bR)-10,11-bis[[2-[4-[(2-formylphenoxy)methyl]triazol-1-yl]acetyl]oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate

methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,11S,12aS,14bR)-10,11-bis[[2-[4-[(2-formylphenoxy)methyl]triazol-1-yl]acetyl]oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate (PubChem CID 52943583) has the molecular formula C55H66N6O11 and a molecular weight of 987.16 g/mol. Its IUPAC name is methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,11S,12aS,14bR)-10,11-bis[[2-[4-[(2-formylphenoxy)methyl]triazol-1-yl]acetyl]oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,11S,12aS,14bR)-10,11-bis[[2-[4-[(2-formylphenoxy)methyl]triazol-1-yl]acetyl]oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
• PubChem CID: 52943583
• Molecular Formula: C55H66N6O11
• Molecular Weight: 987.16 g/mol
• Exact Mass: 986.48
• IUPAC Name: methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,11S,12aS,14bR)-10,11-bis[[2-[4-[(2-formylphenoxy)methyl]triazol-1-yl]acetyl]oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
• SMILES: COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C[C@H](OC(=O)Cn6cc(COc7ccccc7C=O)nn6)[C@@H](OC(=O)Cn6cc(COc7ccccc7C=O)nn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C55H66N6O11/c1-50(2)44-17-18-55(7)47(40(64)23-38-39-24-52(4,49(67)68-8)20-19-51(39,3)21-22-54(38,55)6)53(44,5)25-43(71-45(65)28-60-26-36(56-58-60)32-69-41-15-11-9-13-34(41)30-62)48(50)72-46(66)29-61-27-37(57-59-61)33-70-42-16-12-10-14-35(42)31-63/h9-16,23,26-27,30-31,39,43-44,47-48H,17-22,24-25,28-29,32-33H2,1-8H3/t39-,43-,44-,47+,48+,51+,52-,53-,54+,55+/m0/s1
• InChIKey: OJZFOCWZSVBGHB-MKKRFWPSSA-N
• XLogP: 7.94
• TPSA: 209.99 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.16
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,11S,12aS,14bR)-10,11-bis[[2-[4-[(2-formylphenoxy)methyl]triazol-1-yl]acetyl]oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate?

The IUPAC name of methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,11S,12aS,14bR)-10,11-bis[[2-[4-[(2-formylphenoxy)methyl]triazol-1-yl]acetyl]oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate (CID 52943583) is methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,11S,12aS,14bR)-10,11-bis[[2-[4-[(2-formylphenoxy)methyl]triazol-1-yl]acetyl]oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate.

What is the SMILES notation for methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,11S,12aS,14bR)-10,11-bis[[2-[4-[(2-formylphenoxy)methyl]triazol-1-yl]acetyl]oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate?

The canonical SMILES for methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,11S,12aS,14bR)-10,11-bis[[2-[4-[(2-formylphenoxy)methyl]triazol-1-yl]acetyl]oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate is COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C[C@H](OC(=O)Cn6cc(COc7ccccc7C=O)nn6)[C@@H](OC(=O)Cn6cc(COc7ccccc7C=O)nn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,11S,12aS,14bR)-10,11-bis[[2-[4-[(2-formylphenoxy)methyl]triazol-1-yl]acetyl]oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate?

The InChIKey is OJZFOCWZSVBGHB-MKKRFWPSSA-N. The full InChI is InChI=1S/C55H66N6O11/c1-50(2)44-17-18-55(7)47(40(64)23-38-39-24-52(4,49(67)68-8)20-19-51(39,3)21-22-54(38,55)6)53(44,5)25-43(71-45(65)28-60-26-36(56-58-60)32-69-41-15-11-9-13-34(41)30-62)48(50)72-46(66)29-61-27-37(57-59-61)33-70-42-16-12-10-14-35(42)31-63/h9-16,23,26-27,30-31,39,43-44,47-48H,17-22,24-25,28-29,32-33H2,1-8H3/t39-,43-,44-,47+,48+,51+,52-,53-,54+,55+/m0/s1.

What are the key properties of methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,11S,12aS,14bR)-10,11-bis[[2-[4-[(2-formylphenoxy)methyl]triazol-1-yl]acetyl]oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate?

methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,11S,12aS,14bR)-10,11-bis[[2-[4-[(2-formylphenoxy)methyl]triazol-1-yl]acetyl]oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate has a molecular weight of 987.16 g/mol, XLogP of 7.94, 15 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,11S,12aS,14bR)-10,11-bis[[2-[4-[(2-formylphenoxy)methyl]triazol-1-yl]acetyl]oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate is sourced from PubChem (CID 52943583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).