[(2R)-1-morpholin-4-ylpropan-2-yl] (2R,4aR,6aR,6aR,6bR,8aS,10R,12aR,14bR)-10-acetyloxy-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

C39H61NO6 — CID 129449512

About [(2R)-1-morpholin-4-ylpropan-2-yl] (2R,4aR,6aR,6aR,6bR,8aS,10R,12aR,14bR)-10-acetyloxy-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

[(2R)-1-morpholin-4-ylpropan-2-yl] (2R,4aR,6aR,6aR,6bR,8aS,10R,12aR,14bR)-10-acetyloxy-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 129449512) has the molecular formula C39H61NO6 and a molecular weight of 639.92 g/mol. Its IUPAC name is [(2R)-1-morpholin-4-ylpropan-2-yl] (2R,4aR,6aR,6aR,6bR,8aS,10R,12aR,14bR)-10-acetyloxy-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: [(2R)-1-morpholin-4-ylpropan-2-yl] (2R,4aR,6aR,6aR,6bR,8aS,10R,12aR,14bR)-10-acetyloxy-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: 129449512
• Molecular Formula: C39H61NO6
• Molecular Weight: 639.92 g/mol
• Exact Mass: 639.45
• IUPAC Name: [(2R)-1-morpholin-4-ylpropan-2-yl] (2R,4aR,6aR,6aR,6bR,8aS,10R,12aR,14bR)-10-acetyloxy-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: CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@](C)(C(=O)O[C@H](C)CN5CCOCC5)CC[C@@]4(C)CC[C@@]23C)C1(C)C
• InChI: InChI=1S/C39H61NO6/c1-25(24-40-18-20-44-21-19-40)45-33(43)36(6)15-14-35(5)16-17-38(8)27(28(35)23-36)22-29(42)32-37(7)12-11-31(46-26(2)41)34(3,4)30(37)10-13-39(32,38)9/h22,25,28,30-32H,10-21,23-24H2,1-9H3/t25-,28+,30-,31-,32-,35+,36-,37-,38+,39-/m1/s1
• InChIKey: PJBBMFFOIIZWMA-APZIZYMWSA-N
• XLogP: 7.16
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.92
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-morpholin-4-ylpropan-2-yl] (2R,4aR,6aR,6aR,6bR,8aS,10R,12aR,14bR)-10-acetyloxy-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 [(2R)-1-morpholin-4-ylpropan-2-yl] (2R,4aR,6aR,6aR,6bR,8aS,10R,12aR,14bR)-10-acetyloxy-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 129449512) is [(2R)-1-morpholin-4-ylpropan-2-yl] (2R,4aR,6aR,6aR,6bR,8aS,10R,12aR,14bR)-10-acetyloxy-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 [(2R)-1-morpholin-4-ylpropan-2-yl] (2R,4aR,6aR,6aR,6bR,8aS,10R,12aR,14bR)-10-acetyloxy-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 [(2R)-1-morpholin-4-ylpropan-2-yl] (2R,4aR,6aR,6aR,6bR,8aS,10R,12aR,14bR)-10-acetyloxy-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 CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@](C)(C(=O)O[C@H](C)CN5CCOCC5)CC[C@@]4(C)CC[C@@]23C)C1(C)C.

What is the InChIKey of [(2R)-1-morpholin-4-ylpropan-2-yl] (2R,4aR,6aR,6aR,6bR,8aS,10R,12aR,14bR)-10-acetyloxy-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 PJBBMFFOIIZWMA-APZIZYMWSA-N. The full InChI is InChI=1S/C39H61NO6/c1-25(24-40-18-20-44-21-19-40)45-33(43)36(6)15-14-35(5)16-17-38(8)27(28(35)23-36)22-29(42)32-37(7)12-11-31(46-26(2)41)34(3,4)30(37)10-13-39(32,38)9/h22,25,28,30-32H,10-21,23-24H2,1-9H3/t25-,28+,30-,31-,32-,35+,36-,37-,38+,39-/m1/s1.

What are the key properties of [(2R)-1-morpholin-4-ylpropan-2-yl] (2R,4aR,6aR,6aR,6bR,8aS,10R,12aR,14bR)-10-acetyloxy-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?

[(2R)-1-morpholin-4-ylpropan-2-yl] (2R,4aR,6aR,6aR,6bR,8aS,10R,12aR,14bR)-10-acetyloxy-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 639.92 g/mol, XLogP of 7.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-morpholin-4-ylpropan-2-yl] (2R,4aR,6aR,6aR,6bR,8aS,10R,12aR,14bR)-10-acetyloxy-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 129449512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).