[(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(phenylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate

C38H53NO4 — CID 94855502

About [(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(phenylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate

[(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(phenylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate (PubChem CID 94855502) has the molecular formula C38H53NO4 and a molecular weight of 587.85 g/mol. Its IUPAC name is [(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(phenylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(phenylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
• PubChem CID: 94855502
• Molecular Formula: C38H53NO4
• Molecular Weight: 587.85 g/mol
• Exact Mass: 587.40
• IUPAC Name: [(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(phenylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
• 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)Nc5ccccc5)CC[C@]4(C)CC[C@@]23C)C1(C)C
• InChI: InChI=1S/C38H53NO4/c1-24(40)43-30-15-16-36(6)29(33(30,2)3)14-17-38(8)31(36)28(41)22-26-27-23-35(5,32(42)39-25-12-10-9-11-13-25)19-18-34(27,4)20-21-37(26,38)7/h9-13,22,27,29-31H,14-21,23H2,1-8H3,(H,39,42)/t27-,29-,30+,31-,34-,35+,36-,37+,38-/m1/s1
• InChIKey: HLIGTICNBKYEOH-RXBNCCETSA-N
• XLogP: 8.54
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.85
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(phenylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate?

The IUPAC name of [(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(phenylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate (CID 94855502) is [(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(phenylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate.

What is the SMILES notation for [(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(phenylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate?

The canonical SMILES for [(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(phenylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate 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)Nc5ccccc5)CC[C@]4(C)CC[C@@]23C)C1(C)C.

What is the InChIKey of [(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(phenylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate?

The InChIKey is HLIGTICNBKYEOH-RXBNCCETSA-N. The full InChI is InChI=1S/C38H53NO4/c1-24(40)43-30-15-16-36(6)29(33(30,2)3)14-17-38(8)31(36)28(41)22-26-27-23-35(5,32(42)39-25-12-10-9-11-13-25)19-18-34(27,4)20-21-37(26,38)7/h9-13,22,27,29-31H,14-21,23H2,1-8H3,(H,39,42)/t27-,29-,30+,31-,34-,35+,36-,37+,38-/m1/s1.

What are the key properties of [(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(phenylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate?

[(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(phenylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate has a molecular weight of 587.85 g/mol, XLogP of 8.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4aS,6aR,6bR,8aS,11S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(phenylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate is sourced from PubChem (CID 94855502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).