[(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-2-[[(2R,3S,4R,5R,6S)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[hexyl(dimethyl)silyl]oxy-3,4-bis(prop-2-enoxycarbonyloxy)oxan-2-yl]methoxy]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)oxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate

C121H207N2O25PSi — CID 46177131

About [(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-2-[[(2R,3S,4R,5R,6S)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[hexyl(dimethyl)silyl]oxy-3,4-bis(prop-2-enoxycarbonyloxy)oxan-2-yl]methoxy]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)oxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate

[(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-2-[[(2R,3S,4R,5R,6S)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[hexyl(dimethyl)silyl]oxy-3,4-bis(prop-2-enoxycarbonyloxy)oxan-2-yl]methoxy]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)oxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate (PubChem CID 46177131) has the molecular formula C121H207N2O25PSi and a molecular weight of 2149.04 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-2-[[(2R,3S,4R,5R,6S)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[hexyl(dimethyl)silyl]oxy-3,4-bis(prop-2-enoxycarbonyloxy)oxan-2-yl]methoxy]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)oxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-2-[[(2R,3S,4R,5R,6S)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[hexyl(dimethyl)silyl]oxy-3,4-bis(prop-2-enoxycarbonyloxy)oxan-2-yl]methoxy]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)oxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate
• PubChem CID: 46177131
• Molecular Formula: C121H207N2O25PSi
• Molecular Weight: 2149.04 g/mol
• Exact Mass: 2147.45
• IUPAC Name: [(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-2-[[(2R,3S,4R,5R,6S)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[hexyl(dimethyl)silyl]oxy-3,4-bis(prop-2-enoxycarbonyloxy)oxan-2-yl]methoxy]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)oxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate
• SMILES: C=CCOC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](O[Si](C)(C)CCCCCC)O[C@H](CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OP3(=O)OCc4ccccc4CO3)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H]1OC(=O)OCC=C
• InChI: InChI=1S/C121H207N2O25PSi/c1-12-21-28-35-41-47-53-59-68-81-101(139-108(126)84-71-62-56-50-44-38-31-24-15-4)90-106(124)122-112-117(144-111(129)92-103(83-70-61-55-49-43-37-30-23-14-3)141-110(128)86-73-64-58-52-46-40-33-26-17-6)115(147-149(132)137-94-99-79-74-75-80-100(99)95-138-149)104(96-133-93-98-77-66-65-67-78-98)142-118(112)136-97-105-114(145-120(130)134-87-19-8)116(146-121(131)135-88-20-9)113(119(143-105)148-150(10,11)89-76-34-27-18-7)123-107(125)91-102(82-69-60-54-48-42-36-29-22-13-2)140-109(127)85-72-63-57-51-45-39-32-25-16-5/h19-20,65-67,74-75,77-80,101-105,112-119H,8-9,12-18,21-64,68-73,76,81-97H2,1-7,10-11H3,(H,122,124)(H,123,125)/t101-,102-,103-,104-,105-,112-,113-,114-,115-,116-,117-,118-,119+/m1/s1
• InChIKey: PJEQUSYYGUHDAY-GAFVQXJUSA-N
• XLogP: 31.44
• TPSA: 325.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 94
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2149.04
LogP ≤ 5	31.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-2-[[(2R,3S,4R,5R,6S)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[hexyl(dimethyl)silyl]oxy-3,4-bis(prop-2-enoxycarbonyloxy)oxan-2-yl]methoxy]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)oxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate?

The IUPAC name of [(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-2-[[(2R,3S,4R,5R,6S)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[hexyl(dimethyl)silyl]oxy-3,4-bis(prop-2-enoxycarbonyloxy)oxan-2-yl]methoxy]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)oxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate (CID 46177131) is [(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-2-[[(2R,3S,4R,5R,6S)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[hexyl(dimethyl)silyl]oxy-3,4-bis(prop-2-enoxycarbonyloxy)oxan-2-yl]methoxy]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)oxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate.

What is the SMILES notation for [(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-2-[[(2R,3S,4R,5R,6S)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[hexyl(dimethyl)silyl]oxy-3,4-bis(prop-2-enoxycarbonyloxy)oxan-2-yl]methoxy]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)oxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate?

The canonical SMILES for [(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-2-[[(2R,3S,4R,5R,6S)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[hexyl(dimethyl)silyl]oxy-3,4-bis(prop-2-enoxycarbonyloxy)oxan-2-yl]methoxy]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)oxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate is C=CCOC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](O[Si](C)(C)CCCCCC)O[C@H](CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OP3(=O)OCc4ccccc4CO3)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H]1OC(=O)OCC=C.

What is the InChIKey of [(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-2-[[(2R,3S,4R,5R,6S)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[hexyl(dimethyl)silyl]oxy-3,4-bis(prop-2-enoxycarbonyloxy)oxan-2-yl]methoxy]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)oxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate?

The InChIKey is PJEQUSYYGUHDAY-GAFVQXJUSA-N. The full InChI is InChI=1S/C121H207N2O25PSi/c1-12-21-28-35-41-47-53-59-68-81-101(139-108(126)84-71-62-56-50-44-38-31-24-15-4)90-106(124)122-112-117(144-111(129)92-103(83-70-61-55-49-43-37-30-23-14-3)141-110(128)86-73-64-58-52-46-40-33-26-17-6)115(147-149(132)137-94-99-79-74-75-80-100(99)95-138-149)104(96-133-93-98-77-66-65-67-78-98)142-118(112)136-97-105-114(145-120(130)134-87-19-8)116(146-121(131)135-88-20-9)113(119(143-105)148-150(10,11)89-76-34-27-18-7)123-107(125)91-102(82-69-60-54-48-42-36-29-22-13-2)140-109(127)85-72-63-57-51-45-39-32-25-16-5/h19-20,65-67,74-75,77-80,101-105,112-119H,8-9,12-18,21-64,68-73,76,81-97H2,1-7,10-11H3,(H,122,124)(H,123,125)/t101-,102-,103-,104-,105-,112-,113-,114-,115-,116-,117-,118-,119+/m1/s1.

What are the key properties of [(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-2-[[(2R,3S,4R,5R,6S)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[hexyl(dimethyl)silyl]oxy-3,4-bis(prop-2-enoxycarbonyloxy)oxan-2-yl]methoxy]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)oxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate?

[(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-2-[[(2R,3S,4R,5R,6S)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[hexyl(dimethyl)silyl]oxy-3,4-bis(prop-2-enoxycarbonyloxy)oxan-2-yl]methoxy]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)oxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate has a molecular weight of 2149.04 g/mol, XLogP of 31.44, 94 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-2-[[(2R,3S,4R,5R,6S)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-6-[hexyl(dimethyl)silyl]oxy-3,4-bis(prop-2-enoxycarbonyloxy)oxan-2-yl]methoxy]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)oxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate is sourced from PubChem (CID 46177131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).