(2S)-2-[6-[[(4aS,6aS,6bR,10S,12aR)-10-hexanoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]hexanoylamino]propanoic acid

C45H74N2O6 — CID 155924602

About (2S)-2-[6-[[(4aS,6aS,6bR,10S,12aR)-10-hexanoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]hexanoylamino]propanoic acid

(2S)-2-[6-[[(4aS,6aS,6bR,10S,12aR)-10-hexanoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]hexanoylamino]propanoic acid (PubChem CID 155924602) has the molecular formula C45H74N2O6 and a molecular weight of 739.09 g/mol. Its IUPAC name is (2S)-2-[6-[[(4aS,6aS,6bR,10S,12aR)-10-hexanoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]hexanoylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[6-[[(4aS,6aS,6bR,10S,12aR)-10-hexanoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]hexanoylamino]propanoic acid
• PubChem CID: 155924602
• Molecular Formula: C45H74N2O6
• Molecular Weight: 739.09 g/mol
• Exact Mass: 738.55
• IUPAC Name: (2S)-2-[6-[[(4aS,6aS,6bR,10S,12aR)-10-hexanoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]hexanoylamino]propanoic acid
• SMILES: CCCCCC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC=C2C4CC(C)(C)CC[C@]4(C(=O)NCCCCCC(=O)N[C@@H](C)C(=O)O)CC[C@]23C)C1(C)C
• InChI: InChI=1S/C45H74N2O6/c1-10-11-13-17-37(49)53-35-21-22-42(7)33(41(35,5)6)20-23-44(9)34(42)19-18-31-32-29-40(3,4)24-26-45(32,27-25-43(31,44)8)39(52)46-28-15-12-14-16-36(48)47-30(2)38(50)51/h18,30,32-35H,10-17,19-29H2,1-9H3,(H,46,52)(H,47,48)(H,50,51)/t30-,32?,33?,34?,35-,42-,43+,44+,45-/m0/s1
• InChIKey: GOZDCTWHBMXGIS-XZQFSVBGSA-N
• XLogP: 9.55
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.09
LogP ≤ 5	9.55
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 (2S)-2-[6-[[(4aS,6aS,6bR,10S,12aR)-10-hexanoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]hexanoylamino]propanoic acid?

The IUPAC name of (2S)-2-[6-[[(4aS,6aS,6bR,10S,12aR)-10-hexanoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]hexanoylamino]propanoic acid (CID 155924602) is (2S)-2-[6-[[(4aS,6aS,6bR,10S,12aR)-10-hexanoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]hexanoylamino]propanoic acid.

What is the SMILES notation for (2S)-2-[6-[[(4aS,6aS,6bR,10S,12aR)-10-hexanoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]hexanoylamino]propanoic acid?

The canonical SMILES for (2S)-2-[6-[[(4aS,6aS,6bR,10S,12aR)-10-hexanoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]hexanoylamino]propanoic acid is CCCCCC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC=C2C4CC(C)(C)CC[C@]4(C(=O)NCCCCCC(=O)N[C@@H](C)C(=O)O)CC[C@]23C)C1(C)C.

What is the InChIKey of (2S)-2-[6-[[(4aS,6aS,6bR,10S,12aR)-10-hexanoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]hexanoylamino]propanoic acid?

The InChIKey is GOZDCTWHBMXGIS-XZQFSVBGSA-N. The full InChI is InChI=1S/C45H74N2O6/c1-10-11-13-17-37(49)53-35-21-22-42(7)33(41(35,5)6)20-23-44(9)34(42)19-18-31-32-29-40(3,4)24-26-45(32,27-25-43(31,44)8)39(52)46-28-15-12-14-16-36(48)47-30(2)38(50)51/h18,30,32-35H,10-17,19-29H2,1-9H3,(H,46,52)(H,47,48)(H,50,51)/t30-,32?,33?,34?,35-,42-,43+,44+,45-/m0/s1.

What are the key properties of (2S)-2-[6-[[(4aS,6aS,6bR,10S,12aR)-10-hexanoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]hexanoylamino]propanoic acid?

(2S)-2-[6-[[(4aS,6aS,6bR,10S,12aR)-10-hexanoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]hexanoylamino]propanoic acid has a molecular weight of 739.09 g/mol, XLogP of 9.55, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[6-[[(4aS,6aS,6bR,10S,12aR)-10-hexanoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]hexanoylamino]propanoic acid is sourced from PubChem (CID 155924602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).