[(2R,3S,4R,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl] (3R)-2,4-dioxo-3-undecylheptadecanoate

C64H113NO10Si — CID 88525449

About [(2R,3S,4R,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl] (3R)-2,4-dioxo-3-undecylheptadecanoate

[(2R,3S,4R,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl] (3R)-2,4-dioxo-3-undecylheptadecanoate (PubChem CID 88525449) has the molecular formula C64H113NO10Si and a molecular weight of 1084.69 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl] (3R)-2,4-dioxo-3-undecylheptadecanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl] (3R)-2,4-dioxo-3-undecylheptadecanoate
• PubChem CID: 88525449
• Molecular Formula: C64H113NO10Si
• Molecular Weight: 1084.69 g/mol
• Exact Mass: 1083.81
• IUPAC Name: [(2R,3S,4R,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl] (3R)-2,4-dioxo-3-undecylheptadecanoate
• SMILES: C=CCO[C@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](OC(=O)C(=O)C(CCCCCCCCCCC)C(=O)CCCCCCCCCCCCC)[C@H]1NC(=O)C[C@H](CCCCCCCCCCC)OCc1ccccc1
• InChI: InChI=1S/C64H113NO10Si/c1-10-14-17-20-23-26-27-30-33-36-42-47-55(66)54(46-41-35-32-29-25-22-19-16-12-3)59(68)62(70)75-61-58(63(71-48-13-4)74-56(60(61)69)51-73-76(8,9)64(5,6)7)65-57(67)49-53(72-50-52-43-38-37-39-44-52)45-40-34-31-28-24-21-18-15-11-2/h13,37-39,43-44,53-54,56,58,60-61,63,69H,4,10-12,14-36,40-42,45-51H2,1-3,5-9H3,(H,65,67)/t53-,54?,56+,58+,60+,61+,63-/m0/s1
• InChIKey: QADGOXGMCZKBAV-BXPCIEOTSA-N
• XLogP: 15.97
• TPSA: 146.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 48
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1084.69
LogP ≤ 5	15.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl] (3R)-2,4-dioxo-3-undecylheptadecanoate?

The IUPAC name of [(2R,3S,4R,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl] (3R)-2,4-dioxo-3-undecylheptadecanoate (CID 88525449) is [(2R,3S,4R,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl] (3R)-2,4-dioxo-3-undecylheptadecanoate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl] (3R)-2,4-dioxo-3-undecylheptadecanoate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl] (3R)-2,4-dioxo-3-undecylheptadecanoate is C=CCO[C@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](OC(=O)C(=O)C(CCCCCCCCCCC)C(=O)CCCCCCCCCCCCC)[C@H]1NC(=O)C[C@H](CCCCCCCCCCC)OCc1ccccc1.

What is the InChIKey of [(2R,3S,4R,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl] (3R)-2,4-dioxo-3-undecylheptadecanoate?

The InChIKey is QADGOXGMCZKBAV-BXPCIEOTSA-N. The full InChI is InChI=1S/C64H113NO10Si/c1-10-14-17-20-23-26-27-30-33-36-42-47-55(66)54(46-41-35-32-29-25-22-19-16-12-3)59(68)62(70)75-61-58(63(71-48-13-4)74-56(60(61)69)51-73-76(8,9)64(5,6)7)65-57(67)49-53(72-50-52-43-38-37-39-44-52)45-40-34-31-28-24-21-18-15-11-2/h13,37-39,43-44,53-54,56,58,60-61,63,69H,4,10-12,14-36,40-42,45-51H2,1-3,5-9H3,(H,65,67)/t53-,54?,56+,58+,60+,61+,63-/m0/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl] (3R)-2,4-dioxo-3-undecylheptadecanoate?

[(2R,3S,4R,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl] (3R)-2,4-dioxo-3-undecylheptadecanoate has a molecular weight of 1084.69 g/mol, XLogP of 15.97, 48 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl] (3R)-2,4-dioxo-3-undecylheptadecanoate is sourced from PubChem (CID 88525449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).