[3-[3-[1-[1-[2-[[2-[3-(3-decanoyloxy-2-hydroxypropoxy)-2-[2-hydroxy-3-(3-sulfanylpropanoyloxy)propoxy]propoxy]-3-[3-[2-(2-dodecanoyloxy-3-hydroxypropoxy)-3-hydroxypropoxy]-2-[2-hydroxy-3-(3-sulfanylpropanoyloxy)propoxy]propoxy]propoxy]methyl]-2-[[2-[2-[3-dodecanoyloxy-2-(3-sulfanylpropanoyloxy)propoxy]-3-hydroxypropoxy]-3-hydroxypropoxy]methyl]butoxy]-3-[3-[2-(3-dodecanoyloxy-2-hydroxypropoxy)-3-hydroxypropoxy]-2-[3-(3-sulfanylpropanoyloxy)propoxy]propoxy]propan-2-yl]oxy-3-[3-dodecanoyloxy-2-(3-sulfanylpropanoyloxy)propoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl] dodecanoate

C151H282O53S5 — CID 155644549

About [3-[3-[1-[1-[2-[[2-[3-(3-decanoyloxy-2-hydroxypropoxy)-2-[2-hydroxy-3-(3-sulfanylpropanoyloxy)propoxy]propoxy]-3-[3-[2-(2-dodecanoyloxy-3-hydroxypropoxy)-3-hydroxypropoxy]-2-[2-hydroxy-3-(3-sulfanylpropanoyloxy)propoxy]propoxy]propoxy]methyl]-2-[[2-[2-[3-dodecanoyloxy-2-(3-sulfanylpropanoyloxy)propoxy]-3-hydroxypropoxy]-3-hydroxypropoxy]methyl]butoxy]-3-[3-[2-(3-dodecanoyloxy-2-hydroxypropoxy)-3-hydroxypropoxy]-2-[3-(3-sulfanylpropanoyloxy)propoxy]propoxy]propan-2-yl]oxy-3-[3-dodecanoyloxy-2-(3-sulfanylpropanoyloxy)propoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl] dodecanoate

[3-[3-[1-[1-[2-[[2-[3-(3-decanoyloxy-2-hydroxypropoxy)-2-[2-hydroxy-3-(3-sulfanylpropanoyloxy)propoxy]propoxy]-3-[3-[2-(2-dodecanoyloxy-3-hydroxypropoxy)-3-hydroxypropoxy]-2-[2-hydroxy-3-(3-sulfanylpropanoyloxy)propoxy]propoxy]propoxy]methyl]-2-[[2-[2-[3-dodecanoyloxy-2-(3-sulfanylpropanoyloxy)propoxy]-3-hydroxypropoxy]-3-hydroxypropoxy]methyl]butoxy]-3-[3-[2-(3-dodecanoyloxy-2-hydroxypropoxy)-3-hydroxypropoxy]-2-[3-(3-sulfanylpropanoyloxy)propoxy]propoxy]propan-2-yl]oxy-3-[3-dodecanoyloxy-2-(3-sulfanylpropanoyloxy)propoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl] dodecanoate (PubChem CID 155644549) has the molecular formula C151H282O53S5 and a molecular weight of 3106.20 g/mol. Its IUPAC name is [3-[3-[1-[1-[2-[[2-[3-(3-decanoyloxy-2-hydroxypropoxy)-2-[2-hydroxy-3-(3-sulfanylpropanoyloxy)propoxy]propoxy]-3-[3-[2-(2-dodecanoyloxy-3-hydroxypropoxy)-3-hydroxypropoxy]-2-[2-hydroxy-3-(3-sulfanylpropanoyloxy)propoxy]propoxy]propoxy]methyl]-2-[[2-[2-[3-dodecanoyloxy-2-(3-sulfanylpropanoyloxy)propoxy]-3-hydroxypropoxy]-3-hydroxypropoxy]methyl]butoxy]-3-[3-[2-(3-dodecanoyloxy-2-hydroxypropoxy)-3-hydroxypropoxy]-2-[3-(3-sulfanylpropanoyloxy)propoxy]propoxy]propan-2-yl]oxy-3-[3-dodecanoyloxy-2-(3-sulfanylpropanoyloxy)propoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl] dodecanoate.

Molecular Properties

• Compound Name: [3-[3-[1-[1-[2-[[2-[3-(3-decanoyloxy-2-hydroxypropoxy)-2-[2-hydroxy-3-(3-sulfanylpropanoyloxy)propoxy]propoxy]-3-[3-[2-(2-dodecanoyloxy-3-hydroxypropoxy)-3-hydroxypropoxy]-2-[2-hydroxy-3-(3-sulfanylpropanoyloxy)propoxy]propoxy]propoxy]methyl]-2-[[2-[2-[3-dodecanoyloxy-2-(3-sulfanylpropanoyloxy)propoxy]-3-hydroxypropoxy]-3-hydroxypropoxy]methyl]butoxy]-3-[3-[2-(3-dodecanoyloxy-2-hydroxypropoxy)-3-hydroxypropoxy]-2-[3-(3-sulfanylpropanoyloxy)propoxy]propoxy]propan-2-yl]oxy-3-[3-dodecanoyloxy-2-(3-sulfanylpropanoyloxy)propoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl] dodecanoate
• PubChem CID: 155644549
• Molecular Formula: C151H282O53S5
• Molecular Weight: 3106.20 g/mol
• Exact Mass: 3103.80
• IUPAC Name: [3-[3-[1-[1-[2-[[2-[3-(3-decanoyloxy-2-hydroxypropoxy)-2-[2-hydroxy-3-(3-sulfanylpropanoyloxy)propoxy]propoxy]-3-[3-[2-(2-dodecanoyloxy-3-hydroxypropoxy)-3-hydroxypropoxy]-2-[2-hydroxy-3-(3-sulfanylpropanoyloxy)propoxy]propoxy]propoxy]methyl]-2-[[2-[2-[3-dodecanoyloxy-2-(3-sulfanylpropanoyloxy)propoxy]-3-hydroxypropoxy]-3-hydroxypropoxy]methyl]butoxy]-3-[3-[2-(3-dodecanoyloxy-2-hydroxypropoxy)-3-hydroxypropoxy]-2-[3-(3-sulfanylpropanoyloxy)propoxy]propoxy]propan-2-yl]oxy-3-[3-dodecanoyloxy-2-(3-sulfanylpropanoyloxy)propoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl] dodecanoate
• SMILES: CCCCCCCCCCCC(=O)OCC(O)COCC(O)COC(COCC(COC(=O)CCCCCCCCCCC)OC(=O)CCS)COC(COCC(COCC(CO)OCC(O)COC(=O)CCCCCCCCCCC)OCCCOC(=O)CCS)COCC(CC)(COCC(CO)OCC(CO)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCS)COCC(COCC(COCC(CO)OCC(CO)OC(=O)CCCCCCCCCCC)OCC(O)COC(=O)CCS)OCC(COCC(O)COC(=O)CCCCCCCCC)OCC(O)COC(=O)CCS
• InChI: InChI=1S/C151H282O53S5/c1-8-15-21-27-33-38-44-50-56-63-140(163)195-92-122(158)86-174-85-121(157)88-188-137(107-180-110-138(203-149(172)71-78-208)116-200-143(166)65-58-52-46-40-35-29-23-17-10-3)114-194-134(104-178-101-132(184-73-61-74-185-145(168)68-75-205)100-176-97-127(80-152)186-89-124(160)94-197-142(165)64-57-51-45-39-34-28-22-16-9-2)108-182-119-151(14-7,118-181-99-129(82-154)190-111-130(83-155)192-115-139(204-150(173)72-79-209)117-201-144(167)66-59-53-47-41-36-30-24-18-11-4)120-183-109-135(193-113-136(189-91-126(162)96-199-147(170)70-77-207)106-175-87-123(159)93-196-141(164)62-55-49-43-32-26-20-13-6)105-179-103-133(187-90-125(161)95-198-146(169)69-76-206)102-177-98-128(81-153)191-112-131(84-156)202-148(171)67-60-54-48-42-37-31-25-19-12-5/h121-139,152-162,205-209H,8-120H2,1-7H3
• InChIKey: XZOMBMGATRLYQW-UHFFFAOYSA-N
• XLogP: 18.34
• TPSA: 696.43 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 58
• Rotatable Bonds: 163
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3106.20
LogP ≤ 5	18.34
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	58

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[3-[1-[1-[2-[[2-[3-(3-decanoyloxy-2-hydroxypropoxy)-2-[2-hydroxy-3-(3-sulfanylpropanoyloxy)propoxy]propoxy]-3-[3-[2-(2-dodecanoyloxy-3-hydroxypropoxy)-3-hydroxypropoxy]-2-[2-hydroxy-3-(3-sulfanylpropanoyloxy)propoxy]propoxy]propoxy]methyl]-2-[[2-[2-[3-dodecanoyloxy-2-(3-sulfanylpropanoyloxy)propoxy]-3-hydroxypropoxy]-3-hydroxypropoxy]methyl]butoxy]-3-[3-[2-(3-dodecanoyloxy-2-hydroxypropoxy)-3-hydroxypropoxy]-2-[3-(3-sulfanylpropanoyloxy)propoxy]propoxy]propan-2-yl]oxy-3-[3-dodecanoyloxy-2-(3-sulfanylpropanoyloxy)propoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl] dodecanoate?

The IUPAC name of [3-[3-[1-[1-[2-[[2-[3-(3-decanoyloxy-2-hydroxypropoxy)-2-[2-hydroxy-3-(3-sulfanylpropanoyloxy)propoxy]propoxy]-3-[3-[2-(2-dodecanoyloxy-3-hydroxypropoxy)-3-hydroxypropoxy]-2-[2-hydroxy-3-(3-sulfanylpropanoyloxy)propoxy]propoxy]propoxy]methyl]-2-[[2-[2-[3-dodecanoyloxy-2-(3-sulfanylpropanoyloxy)propoxy]-3-hydroxypropoxy]-3-hydroxypropoxy]methyl]butoxy]-3-[3-[2-(3-dodecanoyloxy-2-hydroxypropoxy)-3-hydroxypropoxy]-2-[3-(3-sulfanylpropanoyloxy)propoxy]propoxy]propan-2-yl]oxy-3-[3-dodecanoyloxy-2-(3-sulfanylpropanoyloxy)propoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl] dodecanoate (CID 155644549) is [3-[3-[1-[1-[2-[[2-[3-(3-decanoyloxy-2-hydroxypropoxy)-2-[2-hydroxy-3-(3-sulfanylpropanoyloxy)propoxy]propoxy]-3-[3-[2-(2-dodecanoyloxy-3-hydroxypropoxy)-3-hydroxypropoxy]-2-[2-hydroxy-3-(3-sulfanylpropanoyloxy)propoxy]propoxy]propoxy]methyl]-2-[[2-[2-[3-dodecanoyloxy-2-(3-sulfanylpropanoyloxy)propoxy]-3-hydroxypropoxy]-3-hydroxypropoxy]methyl]butoxy]-3-[3-[2-(3-dodecanoyloxy-2-hydroxypropoxy)-3-hydroxypropoxy]-2-[3-(3-sulfanylpropanoyloxy)propoxy]propoxy]propan-2-yl]oxy-3-[3-dodecanoyloxy-2-(3-sulfanylpropanoyloxy)propoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl] dodecanoate.

What is the SMILES notation for [3-[3-[1-[1-[2-[[2-[3-(3-decanoyloxy-2-hydroxypropoxy)-2-[2-hydroxy-3-(3-sulfanylpropanoyloxy)propoxy]propoxy]-3-[3-[2-(2-dodecanoyloxy-3-hydroxypropoxy)-3-hydroxypropoxy]-2-[2-hydroxy-3-(3-sulfanylpropanoyloxy)propoxy]propoxy]propoxy]methyl]-2-[[2-[2-[3-dodecanoyloxy-2-(3-sulfanylpropanoyloxy)propoxy]-3-hydroxypropoxy]-3-hydroxypropoxy]methyl]butoxy]-3-[3-[2-(3-dodecanoyloxy-2-hydroxypropoxy)-3-hydroxypropoxy]-2-[3-(3-sulfanylpropanoyloxy)propoxy]propoxy]propan-2-yl]oxy-3-[3-dodecanoyloxy-2-(3-sulfanylpropanoyloxy)propoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl] dodecanoate?

The canonical SMILES for [3-[3-[1-[1-[2-[[2-[3-(3-decanoyloxy-2-hydroxypropoxy)-2-[2-hydroxy-3-(3-sulfanylpropanoyloxy)propoxy]propoxy]-3-[3-[2-(2-dodecanoyloxy-3-hydroxypropoxy)-3-hydroxypropoxy]-2-[2-hydroxy-3-(3-sulfanylpropanoyloxy)propoxy]propoxy]propoxy]methyl]-2-[[2-[2-[3-dodecanoyloxy-2-(3-sulfanylpropanoyloxy)propoxy]-3-hydroxypropoxy]-3-hydroxypropoxy]methyl]butoxy]-3-[3-[2-(3-dodecanoyloxy-2-hydroxypropoxy)-3-hydroxypropoxy]-2-[3-(3-sulfanylpropanoyloxy)propoxy]propoxy]propan-2-yl]oxy-3-[3-dodecanoyloxy-2-(3-sulfanylpropanoyloxy)propoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl] dodecanoate is CCCCCCCCCCCC(=O)OCC(O)COCC(O)COC(COCC(COC(=O)CCCCCCCCCCC)OC(=O)CCS)COC(COCC(COCC(CO)OCC(O)COC(=O)CCCCCCCCCCC)OCCCOC(=O)CCS)COCC(CC)(COCC(CO)OCC(CO)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCS)COCC(COCC(COCC(CO)OCC(CO)OC(=O)CCCCCCCCCCC)OCC(O)COC(=O)CCS)OCC(COCC(O)COC(=O)CCCCCCCCC)OCC(O)COC(=O)CCS.

What is the InChIKey of [3-[3-[1-[1-[2-[[2-[3-(3-decanoyloxy-2-hydroxypropoxy)-2-[2-hydroxy-3-(3-sulfanylpropanoyloxy)propoxy]propoxy]-3-[3-[2-(2-dodecanoyloxy-3-hydroxypropoxy)-3-hydroxypropoxy]-2-[2-hydroxy-3-(3-sulfanylpropanoyloxy)propoxy]propoxy]propoxy]methyl]-2-[[2-[2-[3-dodecanoyloxy-2-(3-sulfanylpropanoyloxy)propoxy]-3-hydroxypropoxy]-3-hydroxypropoxy]methyl]butoxy]-3-[3-[2-(3-dodecanoyloxy-2-hydroxypropoxy)-3-hydroxypropoxy]-2-[3-(3-sulfanylpropanoyloxy)propoxy]propoxy]propan-2-yl]oxy-3-[3-dodecanoyloxy-2-(3-sulfanylpropanoyloxy)propoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl] dodecanoate?

The InChIKey is XZOMBMGATRLYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C151H282O53S5/c1-8-15-21-27-33-38-44-50-56-63-140(163)195-92-122(158)86-174-85-121(157)88-188-137(107-180-110-138(203-149(172)71-78-208)116-200-143(166)65-58-52-46-40-35-29-23-17-10-3)114-194-134(104-178-101-132(184-73-61-74-185-145(168)68-75-205)100-176-97-127(80-152)186-89-124(160)94-197-142(165)64-57-51-45-39-34-28-22-16-9-2)108-182-119-151(14-7,118-181-99-129(82-154)190-111-130(83-155)192-115-139(204-150(173)72-79-209)117-201-144(167)66-59-53-47-41-36-30-24-18-11-4)120-183-109-135(193-113-136(189-91-126(162)96-199-147(170)70-77-207)106-175-87-123(159)93-196-141(164)62-55-49-43-32-26-20-13-6)105-179-103-133(187-90-125(161)95-198-146(169)69-76-206)102-177-98-128(81-153)191-112-131(84-156)202-148(171)67-60-54-48-42-37-31-25-19-12-5/h121-139,152-162,205-209H,8-120H2,1-7H3.

What are the key properties of [3-[3-[1-[1-[2-[[2-[3-(3-decanoyloxy-2-hydroxypropoxy)-2-[2-hydroxy-3-(3-sulfanylpropanoyloxy)propoxy]propoxy]-3-[3-[2-(2-dodecanoyloxy-3-hydroxypropoxy)-3-hydroxypropoxy]-2-[2-hydroxy-3-(3-sulfanylpropanoyloxy)propoxy]propoxy]propoxy]methyl]-2-[[2-[2-[3-dodecanoyloxy-2-(3-sulfanylpropanoyloxy)propoxy]-3-hydroxypropoxy]-3-hydroxypropoxy]methyl]butoxy]-3-[3-[2-(3-dodecanoyloxy-2-hydroxypropoxy)-3-hydroxypropoxy]-2-[3-(3-sulfanylpropanoyloxy)propoxy]propoxy]propan-2-yl]oxy-3-[3-dodecanoyloxy-2-(3-sulfanylpropanoyloxy)propoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl] dodecanoate?

[3-[3-[1-[1-[2-[[2-[3-(3-decanoyloxy-2-hydroxypropoxy)-2-[2-hydroxy-3-(3-sulfanylpropanoyloxy)propoxy]propoxy]-3-[3-[2-(2-dodecanoyloxy-3-hydroxypropoxy)-3-hydroxypropoxy]-2-[2-hydroxy-3-(3-sulfanylpropanoyloxy)propoxy]propoxy]propoxy]methyl]-2-[[2-[2-[3-dodecanoyloxy-2-(3-sulfanylpropanoyloxy)propoxy]-3-hydroxypropoxy]-3-hydroxypropoxy]methyl]butoxy]-3-[3-[2-(3-dodecanoyloxy-2-hydroxypropoxy)-3-hydroxypropoxy]-2-[3-(3-sulfanylpropanoyloxy)propoxy]propoxy]propan-2-yl]oxy-3-[3-dodecanoyloxy-2-(3-sulfanylpropanoyloxy)propoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl] dodecanoate has a molecular weight of 3106.20 g/mol, XLogP of 18.34, 163 rotatable bonds, 16 hydrogen bond donors, and 58 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[1-[1-[2-[[2-[3-(3-decanoyloxy-2-hydroxypropoxy)-2-[2-hydroxy-3-(3-sulfanylpropanoyloxy)propoxy]propoxy]-3-[3-[2-(2-dodecanoyloxy-3-hydroxypropoxy)-3-hydroxypropoxy]-2-[2-hydroxy-3-(3-sulfanylpropanoyloxy)propoxy]propoxy]propoxy]methyl]-2-[[2-[2-[3-dodecanoyloxy-2-(3-sulfanylpropanoyloxy)propoxy]-3-hydroxypropoxy]-3-hydroxypropoxy]methyl]butoxy]-3-[3-[2-(3-dodecanoyloxy-2-hydroxypropoxy)-3-hydroxypropoxy]-2-[3-(3-sulfanylpropanoyloxy)propoxy]propoxy]propan-2-yl]oxy-3-[3-dodecanoyloxy-2-(3-sulfanylpropanoyloxy)propoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl] dodecanoate is sourced from PubChem (CID 155644549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).