[(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethylcarbamoyl]-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate

C43H65N3O4 — CID 70691494

About [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethylcarbamoyl]-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate

[(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethylcarbamoyl]-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate (PubChem CID 70691494) has the molecular formula C43H65N3O4 and a molecular weight of 688.01 g/mol. Its IUPAC name is [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethylcarbamoyl]-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethylcarbamoyl]-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
• PubChem CID: 70691494
• Molecular Formula: C43H65N3O4
• Molecular Weight: 688.01 g/mol
• Exact Mass: 687.50
• IUPAC Name: [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethylcarbamoyl]-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
• SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)NCCNC(=O)[C@@H](N)Cc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
• InChI: InChI=1S/C43H65N3O4/c1-27-16-21-43(38(49)46-25-24-45-37(48)32(44)26-30-12-10-9-11-13-30)23-22-41(7)31(36(43)28(27)2)14-15-34-40(6)19-18-35(50-29(3)47)39(4,5)33(40)17-20-42(34,41)8/h9-14,27-28,32-36H,15-26,44H2,1-8H3,(H,45,48)(H,46,49)/t27-,28+,32+,33+,34-,35+,36+,40+,41-,42-,43+/m1/s1
• InChIKey: IIGJTAAWPIAXNG-VIFYPKKFSA-N
• XLogP: 7.38
• TPSA: 110.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.01
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethylcarbamoyl]-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate (CID 70691494) is [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethylcarbamoyl]-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate.

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

The canonical SMILES for [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethylcarbamoyl]-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)NCCNC(=O)[C@@H](N)Cc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.

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

The InChIKey is IIGJTAAWPIAXNG-VIFYPKKFSA-N. The full InChI is InChI=1S/C43H65N3O4/c1-27-16-21-43(38(49)46-25-24-45-37(48)32(44)26-30-12-10-9-11-13-30)23-22-41(7)31(36(43)28(27)2)14-15-34-40(6)19-18-35(50-29(3)47)39(4,5)33(40)17-20-42(34,41)8/h9-14,27-28,32-36H,15-26,44H2,1-8H3,(H,45,48)(H,46,49)/t27-,28+,32+,33+,34-,35+,36+,40+,41-,42-,43+/m1/s1.

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

[(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethylcarbamoyl]-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate has a molecular weight of 688.01 g/mol, XLogP of 7.38, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethylcarbamoyl]-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate is sourced from PubChem (CID 70691494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).