[6-[3-hexadecanoyloxy-5-hydroxy-4-(17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl)oxy-6-(2,4,6,8,10,12,14,16-octamethyldotriacontanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-sulfooxyoxan-2-yl]methyl 17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoate

C148H286O20S — CID 75222984

About [6-[3-hexadecanoyloxy-5-hydroxy-4-(17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl)oxy-6-(2,4,6,8,10,12,14,16-octamethyldotriacontanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-sulfooxyoxan-2-yl]methyl 17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoate

[6-[3-hexadecanoyloxy-5-hydroxy-4-(17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl)oxy-6-(2,4,6,8,10,12,14,16-octamethyldotriacontanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-sulfooxyoxan-2-yl]methyl 17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoate (PubChem CID 75222984) has the molecular formula C148H286O20S and a molecular weight of 2417.96 g/mol. Its IUPAC name is [6-[3-hexadecanoyloxy-5-hydroxy-4-(17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl)oxy-6-(2,4,6,8,10,12,14,16-octamethyldotriacontanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-sulfooxyoxan-2-yl]methyl 17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoate.

Molecular Properties

• Compound Name: [6-[3-hexadecanoyloxy-5-hydroxy-4-(17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl)oxy-6-(2,4,6,8,10,12,14,16-octamethyldotriacontanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-sulfooxyoxan-2-yl]methyl 17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoate
• PubChem CID: 75222984
• Molecular Formula: C148H286O20S
• Molecular Weight: 2417.96 g/mol
• Exact Mass: 2416.11
• IUPAC Name: [6-[3-hexadecanoyloxy-5-hydroxy-4-(17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl)oxy-6-(2,4,6,8,10,12,14,16-octamethyldotriacontanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-sulfooxyoxan-2-yl]methyl 17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoate
• SMILES: CCCCCCCCCCCCCCCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)C(=O)OCC1OC(OC2OC(COC(=O)C(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)C(O)CCCCCCCCCCCCCCC)C(O)C(O)C2OS(=O)(=O)O)C(OC(=O)CCCCCCCCCCCCCCC)C(OC(=O)C(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)C(O)CCCCCCCCCCCCCCC)C1O
• InChI: InChI=1S/C148H286O20S/c1-29-33-37-41-45-49-53-57-61-62-66-70-74-78-82-109(5)86-110(6)87-111(7)88-112(8)89-115(11)94-120(16)100-126(22)105-131(27)145(156)162-108-136-139(153)141(166-146(157)132(28)106-127(23)101-122(18)96-117(13)91-114(10)93-119(15)98-124(20)103-129(25)134(150)84-80-76-72-68-64-59-55-51-47-43-39-35-31-3)143(165-137(151)85-81-77-73-69-65-60-56-52-48-44-40-36-32-4)148(164-136)167-147-142(168-169(158,159)160)140(154)138(152)135(163-147)107-161-144(155)130(26)104-125(21)99-121(17)95-116(12)90-113(9)92-118(14)97-123(19)102-128(24)133(149)83-79-75-71-67-63-58-54-50-46-42-38-34-30-2/h109-136,138-143,147-150,152-154H,29-108H2,1-28H3,(H,158,159,160)
• InChIKey: VVUBWEWWCKPWSI-UHFFFAOYSA-N
• XLogP: 41.13
• TPSA: 297.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 114
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2417.96
LogP ≤ 5	41.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[3-hexadecanoyloxy-5-hydroxy-4-(17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl)oxy-6-(2,4,6,8,10,12,14,16-octamethyldotriacontanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-sulfooxyoxan-2-yl]methyl 17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoate?

The IUPAC name of [6-[3-hexadecanoyloxy-5-hydroxy-4-(17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl)oxy-6-(2,4,6,8,10,12,14,16-octamethyldotriacontanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-sulfooxyoxan-2-yl]methyl 17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoate (CID 75222984) is [6-[3-hexadecanoyloxy-5-hydroxy-4-(17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl)oxy-6-(2,4,6,8,10,12,14,16-octamethyldotriacontanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-sulfooxyoxan-2-yl]methyl 17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoate.

What is the SMILES notation for [6-[3-hexadecanoyloxy-5-hydroxy-4-(17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl)oxy-6-(2,4,6,8,10,12,14,16-octamethyldotriacontanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-sulfooxyoxan-2-yl]methyl 17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoate?

The canonical SMILES for [6-[3-hexadecanoyloxy-5-hydroxy-4-(17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl)oxy-6-(2,4,6,8,10,12,14,16-octamethyldotriacontanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-sulfooxyoxan-2-yl]methyl 17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoate is CCCCCCCCCCCCCCCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)C(=O)OCC1OC(OC2OC(COC(=O)C(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)C(O)CCCCCCCCCCCCCCC)C(O)C(O)C2OS(=O)(=O)O)C(OC(=O)CCCCCCCCCCCCCCC)C(OC(=O)C(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)C(O)CCCCCCCCCCCCCCC)C1O.

What is the InChIKey of [6-[3-hexadecanoyloxy-5-hydroxy-4-(17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl)oxy-6-(2,4,6,8,10,12,14,16-octamethyldotriacontanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-sulfooxyoxan-2-yl]methyl 17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoate?

The InChIKey is VVUBWEWWCKPWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C148H286O20S/c1-29-33-37-41-45-49-53-57-61-62-66-70-74-78-82-109(5)86-110(6)87-111(7)88-112(8)89-115(11)94-120(16)100-126(22)105-131(27)145(156)162-108-136-139(153)141(166-146(157)132(28)106-127(23)101-122(18)96-117(13)91-114(10)93-119(15)98-124(20)103-129(25)134(150)84-80-76-72-68-64-59-55-51-47-43-39-35-31-3)143(165-137(151)85-81-77-73-69-65-60-56-52-48-44-40-36-32-4)148(164-136)167-147-142(168-169(158,159)160)140(154)138(152)135(163-147)107-161-144(155)130(26)104-125(21)99-121(17)95-116(12)90-113(9)92-118(14)97-123(19)102-128(24)133(149)83-79-75-71-67-63-58-54-50-46-42-38-34-30-2/h109-136,138-143,147-150,152-154H,29-108H2,1-28H3,(H,158,159,160).

What are the key properties of [6-[3-hexadecanoyloxy-5-hydroxy-4-(17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl)oxy-6-(2,4,6,8,10,12,14,16-octamethyldotriacontanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-sulfooxyoxan-2-yl]methyl 17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoate?

[6-[3-hexadecanoyloxy-5-hydroxy-4-(17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl)oxy-6-(2,4,6,8,10,12,14,16-octamethyldotriacontanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-sulfooxyoxan-2-yl]methyl 17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoate has a molecular weight of 2417.96 g/mol, XLogP of 41.13, 114 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[3-hexadecanoyloxy-5-hydroxy-4-(17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl)oxy-6-(2,4,6,8,10,12,14,16-octamethyldotriacontanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-sulfooxyoxan-2-yl]methyl 17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoate is sourced from PubChem (CID 75222984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).