(3R)-4-[(2S,3S,4S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-hydroxyoxan-2-yl]oxy-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]butanoic acid

C98H170N2O16Si — CID 174059250

IUPAC(3R)-4-[(2S,3S,4S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-hydroxyoxan-2-yl]oxy-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]butanoic acid
SMILESCCCCCCCCCCC[C@H](CC(=O)N[C@@H](CO[C@H]1O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)CC(=O)O)OC(=O)CCCCCCCCC
InChIInChI=1S/C98H170N2O16Si/c1-10-16-22-28-34-37-43-46-54-64-81(112-90(105)71-61-49-40-31-25-19-13-4)75-87(101)99-80(74-89(103)104)78-110-97-94(100-88(102)76-82(65-55-47-44-38-35-29-23-17-11-2)113-91(106)72-62-50-41-32-26-20-14-5)96(95(109)86(115-97)79-111-117(98(7,8)9,84-67-57-52-58-68-84)85-69-59-53-60-70-85)116-93(108)77-83(66-56-48-45-39-36-30-24-18-12-3)114-92(107)73-63-51-42-33-27-21-15-6/h52-53,57-60,67-70,80-83,86,94-97,109H,10-51,54-56,61-66,71-79H2,1-9H3,(H,99,101)(H,100,102)(H,103,104)/t80-,81-,82-,83-,86+,94+,95+,96+,97+/m1/s1
InChIKeyGFKXFQDTTHFDLG-ZBBZJIKHSA-N
MW1660.52 g/mol
LogP23.11
Rot. Bonds76

About (3R)-4-[(2S,3S,4S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-hydroxyoxan-2-yl]oxy-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]butanoic acid

(3R)-4-[(2S,3S,4S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-hydroxyoxan-2-yl]oxy-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]butanoic acid (PubChem CID 174059250) has the molecular formula C98H170N2O16Si and a molecular weight of 1660.52 g/mol. Its IUPAC name is (3R)-4-[(2S,3S,4S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-hydroxyoxan-2-yl]oxy-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(3R)-4-[(2S,3S,4S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-hydroxyoxan-2-yl]oxy-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]butanoic acid
PubChem CID174059250
Molecular FormulaC98H170N2O16Si
Molecular Weight1660.52 g/mol
Exact Mass1659.23
IUPAC Name(3R)-4-[(2S,3S,4S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-hydroxyoxan-2-yl]oxy-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]butanoic acid
SMILESCCCCCCCCCCC[C@H](CC(=O)N[C@@H](CO[C@H]1O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)CC(=O)O)OC(=O)CCCCCCCCC
InChIInChI=1S/C98H170N2O16Si/c1-10-16-22-28-34-37-43-46-54-64-81(112-90(105)71-61-49-40-31-25-19-13-4)75-87(101)99-80(74-89(103)104)78-110-97-94(100-88(102)76-82(65-55-47-44-38-35-29-23-17-11-2)113-91(106)72-62-50-41-32-26-20-14-5)96(95(109)86(115-97)79-111-117(98(7,8)9,84-67-57-52-58-68-84)85-69-59-53-60-70-85)116-93(108)77-83(66-56-48-45-39-36-30-24-18-12-3)114-92(107)73-63-51-42-33-27-21-15-6/h52-53,57-60,67-70,80-83,86,94-97,109H,10-51,54-56,61-66,71-79H2,1-9H3,(H,99,101)(H,100,102)(H,103,104)/t80-,81-,82-,83-,86+,94+,95+,96+,97+/m1/s1
InChIKeyGFKXFQDTTHFDLG-ZBBZJIKHSA-N
XLogP23.11
TPSA248.62 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds76
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001660.52
LogP ≤ 523.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (3R)-4-[(2S,3S,4S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-hydroxyoxan-2-yl]oxy-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(2S,3S,4S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-hydroxyoxan-2-yl]oxy-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]butanoic acid?
The IUPAC name of (3R)-4-[(2S,3S,4S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-hydroxyoxan-2-yl]oxy-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]butanoic acid (CID 174059250) is (3R)-4-[(2S,3S,4S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-hydroxyoxan-2-yl]oxy-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]butanoic acid.
What is the SMILES notation for (3R)-4-[(2S,3S,4S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-hydroxyoxan-2-yl]oxy-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]butanoic acid?
The canonical SMILES for (3R)-4-[(2S,3S,4S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-hydroxyoxan-2-yl]oxy-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]butanoic acid is CCCCCCCCCCC[C@H](CC(=O)N[C@@H](CO[C@H]1O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)CC(=O)O)OC(=O)CCCCCCCCC.
What is the InChIKey of (3R)-4-[(2S,3S,4S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-hydroxyoxan-2-yl]oxy-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]butanoic acid?
The InChIKey is GFKXFQDTTHFDLG-ZBBZJIKHSA-N. The full InChI is InChI=1S/C98H170N2O16Si/c1-10-16-22-28-34-37-43-46-54-64-81(112-90(105)71-61-49-40-31-25-19-13-4)75-87(101)99-80(74-89(103)104)78-110-97-94(100-88(102)76-82(65-55-47-44-38-35-29-23-17-11-2)113-91(106)72-62-50-41-32-26-20-14-5)96(95(109)86(115-97)79-111-117(98(7,8)9,84-67-57-52-58-68-84)85-69-59-53-60-70-85)116-93(108)77-83(66-56-48-45-39-36-30-24-18-12-3)114-92(107)73-63-51-42-33-27-21-15-6/h52-53,57-60,67-70,80-83,86,94-97,109H,10-51,54-56,61-66,71-79H2,1-9H3,(H,99,101)(H,100,102)(H,103,104)/t80-,81-,82-,83-,86+,94+,95+,96+,97+/m1/s1.
What are the key properties of (3R)-4-[(2S,3S,4S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-hydroxyoxan-2-yl]oxy-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]butanoic acid?
(3R)-4-[(2S,3S,4S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-hydroxyoxan-2-yl]oxy-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]butanoic acid has a molecular weight of 1660.52 g/mol, XLogP of 23.11, 76 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(2S,3S,4S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-hydroxyoxan-2-yl]oxy-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]butanoic acid is sourced from PubChem (CID 174059250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).