[3-hexadecanoyloxy-2-[2-[(4S)-3-hydroxy-4-[[(2S)-2-[[(4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoyl]oxyacetyl]oxypropyl] hexadecanoate

C76H133N5O15 — CID 10260898

About [3-hexadecanoyloxy-2-[2-[(4S)-3-hydroxy-4-[[(2S)-2-[[(4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoyl]oxyacetyl]oxypropyl] hexadecanoate

[3-hexadecanoyloxy-2-[2-[(4S)-3-hydroxy-4-[[(2S)-2-[[(4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoyl]oxyacetyl]oxypropyl] hexadecanoate (PubChem CID 10260898) has the molecular formula C76H133N5O15 and a molecular weight of 1356.92 g/mol. Its IUPAC name is [3-hexadecanoyloxy-2-[2-[(4S)-3-hydroxy-4-[[(2S)-2-[[(4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoyl]oxyacetyl]oxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [3-hexadecanoyloxy-2-[2-[(4S)-3-hydroxy-4-[[(2S)-2-[[(4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoyl]oxyacetyl]oxypropyl] hexadecanoate
• PubChem CID: 10260898
• Molecular Formula: C76H133N5O15
• Molecular Weight: 1356.92 g/mol
• Exact Mass: 1355.98
• IUPAC Name: [3-hexadecanoyloxy-2-[2-[(4S)-3-hydroxy-4-[[(2S)-2-[[(4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoyl]oxyacetyl]oxypropyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)C
• InChI: InChI=1S/C76H133N5O15/c1-11-14-17-19-21-23-25-27-29-31-33-35-40-45-70(86)93-53-61(54-94-71(87)46-41-36-34-32-30-28-26-24-22-20-18-15-12-2)96-73(89)55-95-72(88)52-67(83)64(48-57(6)7)80-74(90)59(10)77-69(85)51-66(82)63(47-56(4)5)81-75(91)62(44-16-13-3)79-76(92)65(78-68(84)49-58(8)9)50-60-42-38-37-39-43-60/h37-39,42-43,56-59,61-67,82-83H,11-36,40-41,44-55H2,1-10H3,(H,77,85)(H,78,84)(H,79,92)(H,80,90)(H,81,91)/t59-,62-,63-,64-,65-,66?,67?/m0/s1
• InChIKey: WOLOEKBWHBUBRA-NKPJTSEVSA-N
• XLogP: 13.01
• TPSA: 291.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 60
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1356.92
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-hexadecanoyloxy-2-[2-[(4S)-3-hydroxy-4-[[(2S)-2-[[(4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoyl]oxyacetyl]oxypropyl] hexadecanoate?

The IUPAC name of [3-hexadecanoyloxy-2-[2-[(4S)-3-hydroxy-4-[[(2S)-2-[[(4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoyl]oxyacetyl]oxypropyl] hexadecanoate (CID 10260898) is [3-hexadecanoyloxy-2-[2-[(4S)-3-hydroxy-4-[[(2S)-2-[[(4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoyl]oxyacetyl]oxypropyl] hexadecanoate.

What is the SMILES notation for [3-hexadecanoyloxy-2-[2-[(4S)-3-hydroxy-4-[[(2S)-2-[[(4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoyl]oxyacetyl]oxypropyl] hexadecanoate?

The canonical SMILES for [3-hexadecanoyloxy-2-[2-[(4S)-3-hydroxy-4-[[(2S)-2-[[(4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoyl]oxyacetyl]oxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)C.

What is the InChIKey of [3-hexadecanoyloxy-2-[2-[(4S)-3-hydroxy-4-[[(2S)-2-[[(4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoyl]oxyacetyl]oxypropyl] hexadecanoate?

The InChIKey is WOLOEKBWHBUBRA-NKPJTSEVSA-N. The full InChI is InChI=1S/C76H133N5O15/c1-11-14-17-19-21-23-25-27-29-31-33-35-40-45-70(86)93-53-61(54-94-71(87)46-41-36-34-32-30-28-26-24-22-20-18-15-12-2)96-73(89)55-95-72(88)52-67(83)64(48-57(6)7)80-74(90)59(10)77-69(85)51-66(82)63(47-56(4)5)81-75(91)62(44-16-13-3)79-76(92)65(78-68(84)49-58(8)9)50-60-42-38-37-39-43-60/h37-39,42-43,56-59,61-67,82-83H,11-36,40-41,44-55H2,1-10H3,(H,77,85)(H,78,84)(H,79,92)(H,80,90)(H,81,91)/t59-,62-,63-,64-,65-,66?,67?/m0/s1.

What are the key properties of [3-hexadecanoyloxy-2-[2-[(4S)-3-hydroxy-4-[[(2S)-2-[[(4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoyl]oxyacetyl]oxypropyl] hexadecanoate?

[3-hexadecanoyloxy-2-[2-[(4S)-3-hydroxy-4-[[(2S)-2-[[(4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoyl]oxyacetyl]oxypropyl] hexadecanoate has a molecular weight of 1356.92 g/mol, XLogP of 13.01, 60 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hexadecanoyloxy-2-[2-[(4S)-3-hydroxy-4-[[(2S)-2-[[(4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoyl]oxyacetyl]oxypropyl] hexadecanoate is sourced from PubChem (CID 10260898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).