4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-11-(methylcarbamoylamino)-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]amino]-4-oxobutanoic acid

C35H55N3O5 — CID 56655166

About 4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-11-(methylcarbamoylamino)-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]amino]-4-oxobutanoic acid

4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-11-(methylcarbamoylamino)-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]amino]-4-oxobutanoic acid (PubChem CID 56655166) has the molecular formula C35H55N3O5 and a molecular weight of 597.84 g/mol. Its IUPAC name is 4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-11-(methylcarbamoylamino)-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-11-(methylcarbamoylamino)-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]amino]-4-oxobutanoic acid
• PubChem CID: 56655166
• Molecular Formula: C35H55N3O5
• Molecular Weight: 597.84 g/mol
• Exact Mass: 597.41
• IUPAC Name: 4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-11-(methylcarbamoylamino)-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]amino]-4-oxobutanoic acid
• SMILES: CNC(=O)N[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](NC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C35H55N3O5/c1-30(2)24-11-14-35(7)28(33(24,5)13-12-25(30)37-26(40)9-10-27(41)42)23(39)19-21-22-20-32(4,38-29(43)36-8)17-15-31(22,3)16-18-34(21,35)6/h19,22,24-25,28H,9-18,20H2,1-8H3,(H,37,40)(H,41,42)(H2,36,38,43)/t22-,24-,25-,28+,31+,32-,33-,34+,35+/m0/s1
• InChIKey: DVDXQOYXVZJNQG-BMJPTYCDSA-N
• XLogP: 6.00
• TPSA: 124.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.84
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-11-(methylcarbamoylamino)-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]amino]-4-oxobutanoic acid (CID 56655166) is 4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-11-(methylcarbamoylamino)-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for 4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-11-(methylcarbamoylamino)-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]amino]-4-oxobutanoic acid is CNC(=O)N[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](NC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.

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

The InChIKey is DVDXQOYXVZJNQG-BMJPTYCDSA-N. The full InChI is InChI=1S/C35H55N3O5/c1-30(2)24-11-14-35(7)28(33(24,5)13-12-25(30)37-26(40)9-10-27(41)42)23(39)19-21-22-20-32(4,38-29(43)36-8)17-15-31(22,3)16-18-34(21,35)6/h19,22,24-25,28H,9-18,20H2,1-8H3,(H,37,40)(H,41,42)(H2,36,38,43)/t22-,24-,25-,28+,31+,32-,33-,34+,35+/m0/s1.

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

4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-11-(methylcarbamoylamino)-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]amino]-4-oxobutanoic acid has a molecular weight of 597.84 g/mol, XLogP of 6.00, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-11-(methylcarbamoylamino)-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 56655166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).