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

C34H54N2O6S — CID 56652413

About 4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-(methanesulfonamido)-4,4,6a,6b,8a,11,14b-heptamethyl-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)-11-(methanesulfonamido)-4,4,6a,6b,8a,11,14b-heptamethyl-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 56652413) has the molecular formula C34H54N2O6S and a molecular weight of 618.88 g/mol. Its IUPAC name is 4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-(methanesulfonamido)-4,4,6a,6b,8a,11,14b-heptamethyl-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)-11-(methanesulfonamido)-4,4,6a,6b,8a,11,14b-heptamethyl-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: 56652413
• Molecular Formula: C34H54N2O6S
• Molecular Weight: 618.88 g/mol
• Exact Mass: 618.37
• IUPAC Name: 4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-(methanesulfonamido)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]amino]-4-oxobutanoic acid
• SMILES: CC1(C)[C@@H](NC(=O)CCC(=O)O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(NS(C)(=O)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
• InChI: InChI=1S/C34H54N2O6S/c1-29(2)24-11-14-34(7)28(32(24,5)13-12-25(29)35-26(38)9-10-27(39)40)23(37)19-21-22-20-31(4,36-43(8,41)42)17-15-30(22,3)16-18-33(21,34)6/h19,22,24-25,28,36H,9-18,20H2,1-8H3,(H,35,38)(H,39,40)/t22-,24-,25-,28+,30+,31-,32-,33+,34+/m0/s1
• InChIKey: QZDFQXNIGGUBRN-JEHPGWDYSA-N
• XLogP: 5.62
• TPSA: 129.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.88
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-(methanesulfonamido)-4,4,6a,6b,8a,11,14b-heptamethyl-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)-11-(methanesulfonamido)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]amino]-4-oxobutanoic acid (CID 56652413) is 4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-(methanesulfonamido)-4,4,6a,6b,8a,11,14b-heptamethyl-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)-11-(methanesulfonamido)-4,4,6a,6b,8a,11,14b-heptamethyl-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)-11-(methanesulfonamido)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]amino]-4-oxobutanoic acid is CC1(C)[C@@H](NC(=O)CCC(=O)O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(NS(C)(=O)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.

What is the InChIKey of 4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-(methanesulfonamido)-4,4,6a,6b,8a,11,14b-heptamethyl-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 QZDFQXNIGGUBRN-JEHPGWDYSA-N. The full InChI is InChI=1S/C34H54N2O6S/c1-29(2)24-11-14-34(7)28(32(24,5)13-12-25(29)35-26(38)9-10-27(39)40)23(37)19-21-22-20-31(4,36-43(8,41)42)17-15-30(22,3)16-18-33(21,34)6/h19,22,24-25,28,36H,9-18,20H2,1-8H3,(H,35,38)(H,39,40)/t22-,24-,25-,28+,30+,31-,32-,33+,34+/m0/s1.

What are the key properties of 4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-(methanesulfonamido)-4,4,6a,6b,8a,11,14b-heptamethyl-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)-11-(methanesulfonamido)-4,4,6a,6b,8a,11,14b-heptamethyl-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 618.88 g/mol, XLogP of 5.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-(methanesulfonamido)-4,4,6a,6b,8a,11,14b-heptamethyl-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 56652413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).