2-O-[2-[5-[(4aS,6aR,6bS,8aS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-1,2,4-oxadiazol-3-yl]ethyl] 8a-O-methyl (4S,4aS,6aS,6bR,8aS,14bR)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2,8a-dicarboxylate

C64H83N3O9 — CID 138568100

About 2-O-[2-[5-[(4aS,6aR,6bS,8aS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-1,2,4-oxadiazol-3-yl]ethyl] 8a-O-methyl (4S,4aS,6aS,6bR,8aS,14bR)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2,8a-dicarboxylate

2-O-[2-[5-[(4aS,6aR,6bS,8aS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-1,2,4-oxadiazol-3-yl]ethyl] 8a-O-methyl (4S,4aS,6aS,6bR,8aS,14bR)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2,8a-dicarboxylate (PubChem CID 138568100) has the molecular formula C64H83N3O9 and a molecular weight of 1038.38 g/mol. Its IUPAC name is 2-O-[2-[5-[(4aS,6aR,6bS,8aS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-1,2,4-oxadiazol-3-yl]ethyl] 8a-O-methyl (4S,4aS,6aS,6bR,8aS,14bR)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2,8a-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-[2-[5-[(4aS,6aR,6bS,8aS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-1,2,4-oxadiazol-3-yl]ethyl] 8a-O-methyl (4S,4aS,6aS,6bR,8aS,14bR)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2,8a-dicarboxylate
• PubChem CID: 138568100
• Molecular Formula: C64H83N3O9
• Molecular Weight: 1038.38 g/mol
• Exact Mass: 1037.61
• IUPAC Name: 2-O-[2-[5-[(4aS,6aR,6bS,8aS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-1,2,4-oxadiazol-3-yl]ethyl] 8a-O-methyl (4S,4aS,6aS,6bR,8aS,14bR)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2,8a-dicarboxylate
• SMILES: COC(=O)[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)C=C(C(=O)OCCc5noc([C@]67CCC(C)(C)CC6C6C(=O)C=C8[C@@]9(C)C=C(C#N)C(=O)[C@@H](C)[C@@H]9CC[C@@]8(C)[C@]6(C)CC7)n5)C(=O)[C@@H](C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C64H83N3O9/c1-35-39-14-17-59(9)45(57(39,7)30-37(34-65)50(35)70)28-43(68)48-41-32-55(3,4)19-23-63(41,25-21-61(48,59)11)53-66-47(67-76-53)16-27-75-52(72)38-31-58(8)40(36(2)51(38)71)15-18-60(10)46(58)29-44(69)49-42-33-56(5,6)20-24-64(42,54(73)74-13)26-22-62(49,60)12/h28-31,35-36,39-42,48-49H,14-27,32-33H2,1-13H3/t35-,36-,39-,40-,41?,42?,48?,49?,57-,58-,59+,60+,61+,62+,63-,64-/m0/s1
• InChIKey: WSMWLGBZQKCOHO-PKMSTQQRSA-N
• XLogP: 11.72
• TPSA: 183.59 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.38
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-[5-[(4aS,6aR,6bS,8aS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-1,2,4-oxadiazol-3-yl]ethyl] 8a-O-methyl (4S,4aS,6aS,6bR,8aS,14bR)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2,8a-dicarboxylate?

The IUPAC name of 2-O-[2-[5-[(4aS,6aR,6bS,8aS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-1,2,4-oxadiazol-3-yl]ethyl] 8a-O-methyl (4S,4aS,6aS,6bR,8aS,14bR)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2,8a-dicarboxylate (CID 138568100) is 2-O-[2-[5-[(4aS,6aR,6bS,8aS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-1,2,4-oxadiazol-3-yl]ethyl] 8a-O-methyl (4S,4aS,6aS,6bR,8aS,14bR)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2,8a-dicarboxylate.

What is the SMILES notation for 2-O-[2-[5-[(4aS,6aR,6bS,8aS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-1,2,4-oxadiazol-3-yl]ethyl] 8a-O-methyl (4S,4aS,6aS,6bR,8aS,14bR)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2,8a-dicarboxylate?

The canonical SMILES for 2-O-[2-[5-[(4aS,6aR,6bS,8aS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-1,2,4-oxadiazol-3-yl]ethyl] 8a-O-methyl (4S,4aS,6aS,6bR,8aS,14bR)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2,8a-dicarboxylate is COC(=O)[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)C=C(C(=O)OCCc5noc([C@]67CCC(C)(C)CC6C6C(=O)C=C8[C@@]9(C)C=C(C#N)C(=O)[C@@H](C)[C@@H]9CC[C@@]8(C)[C@]6(C)CC7)n5)C(=O)[C@@H](C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of 2-O-[2-[5-[(4aS,6aR,6bS,8aS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-1,2,4-oxadiazol-3-yl]ethyl] 8a-O-methyl (4S,4aS,6aS,6bR,8aS,14bR)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2,8a-dicarboxylate?

The InChIKey is WSMWLGBZQKCOHO-PKMSTQQRSA-N. The full InChI is InChI=1S/C64H83N3O9/c1-35-39-14-17-59(9)45(57(39,7)30-37(34-65)50(35)70)28-43(68)48-41-32-55(3,4)19-23-63(41,25-21-61(48,59)11)53-66-47(67-76-53)16-27-75-52(72)38-31-58(8)40(36(2)51(38)71)15-18-60(10)46(58)29-44(69)49-42-33-56(5,6)20-24-64(42,54(73)74-13)26-22-62(49,60)12/h28-31,35-36,39-42,48-49H,14-27,32-33H2,1-13H3/t35-,36-,39-,40-,41?,42?,48?,49?,57-,58-,59+,60+,61+,62+,63-,64-/m0/s1.

What are the key properties of 2-O-[2-[5-[(4aS,6aR,6bS,8aS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-1,2,4-oxadiazol-3-yl]ethyl] 8a-O-methyl (4S,4aS,6aS,6bR,8aS,14bR)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2,8a-dicarboxylate?

2-O-[2-[5-[(4aS,6aR,6bS,8aS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-1,2,4-oxadiazol-3-yl]ethyl] 8a-O-methyl (4S,4aS,6aS,6bR,8aS,14bR)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2,8a-dicarboxylate has a molecular weight of 1038.38 g/mol, XLogP of 11.72, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[2-[5-[(4aS,6aR,6bS,8aS,9S,12aR)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picen-4a-yl]-1,2,4-oxadiazol-3-yl]ethyl] 8a-O-methyl (4S,4aS,6aS,6bR,8aS,14bR)-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-4H-picene-2,8a-dicarboxylate is sourced from PubChem (CID 138568100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).