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

C37H57NO4 — CID 4313777

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

[4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(piperidine-1-carbonyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate (PubChem CID 4313777) has the molecular formula C37H57NO4 and a molecular weight of 579.87 g/mol. Its IUPAC name is [4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(piperidine-1-carbonyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate.

Molecular Properties

• Compound Name: [4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(piperidine-1-carbonyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
• PubChem CID: 4313777
• Molecular Formula: C37H57NO4
• Molecular Weight: 579.87 g/mol
• Exact Mass: 579.43
• IUPAC Name: [4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(piperidine-1-carbonyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
• SMILES: CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)N5CCCCC5)CCC4(C)CCC23C)C1(C)C
• InChI: InChI=1S/C37H57NO4/c1-24(39)42-29-13-14-35(6)28(32(29,2)3)12-15-37(8)30(35)27(40)22-25-26-23-34(5,31(41)38-20-10-9-11-21-38)17-16-33(26,4)18-19-36(25,37)7/h22,26,28-30H,9-21,23H2,1-8H3
• InChIKey: PDLFXIMDGRUHJD-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.87
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(piperidine-1-carbonyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate (CID 4313777) is [4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(piperidine-1-carbonyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate.

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

The canonical SMILES for [4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(piperidine-1-carbonyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate is CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)N5CCCCC5)CCC4(C)CCC23C)C1(C)C.

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

The InChIKey is PDLFXIMDGRUHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H57NO4/c1-24(39)42-29-13-14-35(6)28(32(29,2)3)12-15-37(8)30(35)27(40)22-25-26-23-34(5,31(41)38-20-10-9-11-21-38)17-16-33(26,4)18-19-36(25,37)7/h22,26,28-30H,9-21,23H2,1-8H3.

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

[4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(piperidine-1-carbonyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate has a molecular weight of 579.87 g/mol, XLogP of 7.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(piperidine-1-carbonyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate is sourced from PubChem (CID 4313777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).