[(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxy]oxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate

C142H264O16 — CID 52930796

About [(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxy]oxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate

[(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxy]oxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate (PubChem CID 52930796) has the molecular formula C142H264O16 and a molecular weight of 2227.66 g/mol. Its IUPAC name is [(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxy]oxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate.

Molecular Properties

• Compound Name: [(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxy]oxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate
• PubChem CID: 52930796
• Molecular Formula: C142H264O16
• Molecular Weight: 2227.66 g/mol
• Exact Mass: 2225.98
• IUPAC Name: [(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxy]oxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate
• SMILES: CCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)OCC1O[C@H](O[C@H]2OC(CO)[C@@H](OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)C(O)[C@@H]2OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)[C@H](OC(=O)CCCCCCCCCCCCCCCCC)C(OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)[C@@H]1O
• InChI: InChI=1S/C142H264O16/c1-18-23-28-33-38-43-48-53-58-62-67-71-76-81-86-91-96-101-116(6)106-120(10)110-124(14)137(147)151-115-129-131(145)134(156-139(149)126(16)112-122(12)108-118(8)103-98-93-88-83-78-73-69-64-60-55-50-45-40-35-30-25-20-3)136(154-130(144)105-100-95-90-85-80-75-66-57-52-47-42-37-32-27-22-5)142(153-129)158-141-135(157-140(150)127(17)113-123(13)109-119(9)104-99-94-89-84-79-74-70-65-61-56-51-46-41-36-31-26-21-4)132(146)133(128(114-143)152-141)155-138(148)125(15)111-121(11)107-117(7)102-97-92-87-82-77-72-68-63-59-54-49-44-39-34-29-24-19-2/h110-113,116-123,128-129,131-136,141-143,145-146H,18-109,114-115H2,1-17H3/b124-110+,125-111+,126-112+,127-113+/t116-,117-,118-,119-,120-,121-,122-,123-,128?,129?,131+,132?,133+,134?,135-,136+,141+,142+/m0/s1
• InChIKey: HGOIFAINSVWIPB-JDHDACHMSA-N
• XLogP: 42.22
• TPSA: 219.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 113
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2227.66
LogP ≤ 5	42.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxy]oxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate?

The IUPAC name of [(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxy]oxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate (CID 52930796) is [(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxy]oxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate.

What is the SMILES notation for [(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxy]oxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate?

The canonical SMILES for [(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxy]oxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate is CCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)C(=O)OCC1O[C@H](O[C@H]2OC(CO)[C@@H](OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)C(O)[C@@H]2OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)[C@H](OC(=O)CCCCCCCCCCCCCCCCC)C(OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCC)[C@@H]1O.

What is the InChIKey of [(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxy]oxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate?

The InChIKey is HGOIFAINSVWIPB-JDHDACHMSA-N. The full InChI is InChI=1S/C142H264O16/c1-18-23-28-33-38-43-48-53-58-62-67-71-76-81-86-91-96-101-116(6)106-120(10)110-124(14)137(147)151-115-129-131(145)134(156-139(149)126(16)112-122(12)108-118(8)103-98-93-88-83-78-73-69-64-60-55-50-45-40-35-30-25-20-3)136(154-130(144)105-100-95-90-85-80-75-66-57-52-47-42-37-32-27-22-5)142(153-129)158-141-135(157-140(150)127(17)113-123(13)109-119(9)104-99-94-89-84-79-74-70-65-61-56-51-46-41-36-31-26-21-4)132(146)133(128(114-143)152-141)155-138(148)125(15)111-121(11)107-117(7)102-97-92-87-82-77-72-68-63-59-54-49-44-39-34-29-24-19-2/h110-113,116-123,128-129,131-136,141-143,145-146H,18-109,114-115H2,1-17H3/b124-110+,125-111+,126-112+,127-113+/t116-,117-,118-,119-,120-,121-,122-,123-,128?,129?,131+,132?,133+,134?,135-,136+,141+,142+/m0/s1.

What are the key properties of [(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxy]oxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate?

[(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxy]oxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate has a molecular weight of 2227.66 g/mol, XLogP of 42.22, 113 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R,6R)-3-hydroxy-6-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxy]oxan-2-yl]oxy-5-octadecanoyloxy-4-[(E,4S,6S)-2,4,6-trimethylpentacos-2-enoyl]oxyoxan-2-yl]methyl (E,4S,6S)-2,4,6-trimethylpentacos-2-enoate is sourced from PubChem (CID 52930796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).