[(2R,3R,4R,5S,6R)-6-[(1R,2R,3R,4S,5R,6R)-2-[[(2R)-3-hexadecanoyloxy-2-hexadecoxypropoxy]-phenylmethoxyphosphoryl]oxy-4,5,6-tris(phenylmethoxy)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate

C139H191O23P — CID 56595179

About [(2R,3R,4R,5S,6R)-6-[(1R,2R,3R,4S,5R,6R)-2-[[(2R)-3-hexadecanoyloxy-2-hexadecoxypropoxy]-phenylmethoxyphosphoryl]oxy-4,5,6-tris(phenylmethoxy)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate

[(2R,3R,4R,5S,6R)-6-[(1R,2R,3R,4S,5R,6R)-2-[[(2R)-3-hexadecanoyloxy-2-hexadecoxypropoxy]-phenylmethoxyphosphoryl]oxy-4,5,6-tris(phenylmethoxy)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate (PubChem CID 56595179) has the molecular formula C139H191O23P and a molecular weight of 2261.01 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-6-[(1R,2R,3R,4S,5R,6R)-2-[[(2R)-3-hexadecanoyloxy-2-hexadecoxypropoxy]-phenylmethoxyphosphoryl]oxy-4,5,6-tris(phenylmethoxy)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6R)-6-[(1R,2R,3R,4S,5R,6R)-2-[[(2R)-3-hexadecanoyloxy-2-hexadecoxypropoxy]-phenylmethoxyphosphoryl]oxy-4,5,6-tris(phenylmethoxy)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate
• PubChem CID: 56595179
• Molecular Formula: C139H191O23P
• Molecular Weight: 2261.01 g/mol
• Exact Mass: 2259.35
• IUPAC Name: [(2R,3R,4R,5S,6R)-6-[(1R,2R,3R,4S,5R,6R)-2-[[(2R)-3-hexadecanoyloxy-2-hexadecoxypropoxy]-phenylmethoxyphosphoryl]oxy-4,5,6-tris(phenylmethoxy)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate
• SMILES: CCCCCCCCCCCCCCCCO[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCc1ccccc1)O[C@@H]1[C@H](O[C@H]2O[C@H](COC(=O)CCCCCCCCCCCCCCC)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C139H191O23P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-73-96-145-121(107-146-124(140)94-71-38-35-32-29-26-23-20-17-14-11-8-5-2)108-157-163(143,156-106-120-92-69-50-70-93-120)162-136-134(160-138-126(142)129(150-100-114-80-57-44-58-81-114)127(148-98-112-76-53-42-54-77-112)123(158-138)110-147-125(141)95-72-39-36-33-30-27-24-21-18-15-12-9-6-3)132(153-103-117-86-63-47-64-87-117)131(152-102-116-84-61-46-62-85-116)133(154-104-118-88-65-48-66-89-118)135(136)161-139-137(155-105-119-90-67-49-68-91-119)130(151-101-115-82-59-45-60-83-115)128(149-99-113-78-55-43-56-79-113)122(159-139)109-144-97-111-74-51-41-52-75-111/h41-70,74-93,121-123,126-139,142H,4-40,71-73,94-110H2,1-3H3/t121-,122-,123-,126+,127-,128-,129-,130+,131-,132-,133+,134-,135-,136-,137+,138-,139-,163?/m1/s1
• InChIKey: FFQQBAVXYGSAHH-UZNMVXJMSA-N
• XLogP: 32.12
• TPSA: 246.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 88
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2261.01
LogP ≤ 5	32.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-6-[(1R,2R,3R,4S,5R,6R)-2-[[(2R)-3-hexadecanoyloxy-2-hexadecoxypropoxy]-phenylmethoxyphosphoryl]oxy-4,5,6-tris(phenylmethoxy)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate?

The IUPAC name of [(2R,3R,4R,5S,6R)-6-[(1R,2R,3R,4S,5R,6R)-2-[[(2R)-3-hexadecanoyloxy-2-hexadecoxypropoxy]-phenylmethoxyphosphoryl]oxy-4,5,6-tris(phenylmethoxy)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate (CID 56595179) is [(2R,3R,4R,5S,6R)-6-[(1R,2R,3R,4S,5R,6R)-2-[[(2R)-3-hexadecanoyloxy-2-hexadecoxypropoxy]-phenylmethoxyphosphoryl]oxy-4,5,6-tris(phenylmethoxy)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate.

What is the SMILES notation for [(2R,3R,4R,5S,6R)-6-[(1R,2R,3R,4S,5R,6R)-2-[[(2R)-3-hexadecanoyloxy-2-hexadecoxypropoxy]-phenylmethoxyphosphoryl]oxy-4,5,6-tris(phenylmethoxy)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate?

The canonical SMILES for [(2R,3R,4R,5S,6R)-6-[(1R,2R,3R,4S,5R,6R)-2-[[(2R)-3-hexadecanoyloxy-2-hexadecoxypropoxy]-phenylmethoxyphosphoryl]oxy-4,5,6-tris(phenylmethoxy)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate is CCCCCCCCCCCCCCCCO[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCc1ccccc1)O[C@@H]1[C@H](O[C@H]2O[C@H](COC(=O)CCCCCCCCCCCCCCC)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.

What is the InChIKey of [(2R,3R,4R,5S,6R)-6-[(1R,2R,3R,4S,5R,6R)-2-[[(2R)-3-hexadecanoyloxy-2-hexadecoxypropoxy]-phenylmethoxyphosphoryl]oxy-4,5,6-tris(phenylmethoxy)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate?

The InChIKey is FFQQBAVXYGSAHH-UZNMVXJMSA-N. The full InChI is InChI=1S/C139H191O23P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-73-96-145-121(107-146-124(140)94-71-38-35-32-29-26-23-20-17-14-11-8-5-2)108-157-163(143,156-106-120-92-69-50-70-93-120)162-136-134(160-138-126(142)129(150-100-114-80-57-44-58-81-114)127(148-98-112-76-53-42-54-77-112)123(158-138)110-147-125(141)95-72-39-36-33-30-27-24-21-18-15-12-9-6-3)132(153-103-117-86-63-47-64-87-117)131(152-102-116-84-61-46-62-85-116)133(154-104-118-88-65-48-66-89-118)135(136)161-139-137(155-105-119-90-67-49-68-91-119)130(151-101-115-82-59-45-60-83-115)128(149-99-113-78-55-43-56-79-113)122(159-139)109-144-97-111-74-51-41-52-75-111/h41-70,74-93,121-123,126-139,142H,4-40,71-73,94-110H2,1-3H3/t121-,122-,123-,126+,127-,128-,129-,130+,131-,132-,133+,134-,135-,136-,137+,138-,139-,163?/m1/s1.

What are the key properties of [(2R,3R,4R,5S,6R)-6-[(1R,2R,3R,4S,5R,6R)-2-[[(2R)-3-hexadecanoyloxy-2-hexadecoxypropoxy]-phenylmethoxyphosphoryl]oxy-4,5,6-tris(phenylmethoxy)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate?

[(2R,3R,4R,5S,6R)-6-[(1R,2R,3R,4S,5R,6R)-2-[[(2R)-3-hexadecanoyloxy-2-hexadecoxypropoxy]-phenylmethoxyphosphoryl]oxy-4,5,6-tris(phenylmethoxy)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate has a molecular weight of 2261.01 g/mol, XLogP of 32.12, 88 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6R)-6-[(1R,2R,3R,4S,5R,6R)-2-[[(2R)-3-hexadecanoyloxy-2-hexadecoxypropoxy]-phenylmethoxyphosphoryl]oxy-4,5,6-tris(phenylmethoxy)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate is sourced from PubChem (CID 56595179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).