methyl 9-[(3S,4S,5R,6R)-4,5-bis[deuterio(phenyl)methoxy]-6-[[deuterio(phenyl)methoxy]methyl]-3-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate

C71H82O13 — CID 139671462

About methyl 9-[(3S,4S,5R,6R)-4,5-bis[deuterio(phenyl)methoxy]-6-[[deuterio(phenyl)methoxy]methyl]-3-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate

methyl 9-[(3S,4S,5R,6R)-4,5-bis[deuterio(phenyl)methoxy]-6-[[deuterio(phenyl)methoxy]methyl]-3-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate (PubChem CID 139671462) has the molecular formula C71H82O13 and a molecular weight of 1146.44 g/mol. Its IUPAC name is methyl 9-[(3S,4S,5R,6R)-4,5-bis[deuterio(phenyl)methoxy]-6-[[deuterio(phenyl)methoxy]methyl]-3-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate.

Molecular Properties

• Compound Name: methyl 9-[(3S,4S,5R,6R)-4,5-bis[deuterio(phenyl)methoxy]-6-[[deuterio(phenyl)methoxy]methyl]-3-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate
• PubChem CID: 139671462
• Molecular Formula: C71H82O13
• Molecular Weight: 1146.44 g/mol
• Exact Mass: 1145.59
• IUPAC Name: methyl 9-[(3S,4S,5R,6R)-4,5-bis[deuterio(phenyl)methoxy]-6-[[deuterio(phenyl)methoxy]methyl]-3-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate
• SMILES: [2H]C(OC[C@H]1OC(OCCCCCCCCC(=O)OC)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H](OC([2H])c2ccccc2)[C@@H]1OC([2H])c1ccccc1)c1ccccc1
• InChI: InChI=1S/C71H82O13/c1-73-63(72)43-27-4-2-3-5-28-44-76-70-69(67(80-50-59-39-23-11-24-40-59)65(78-48-57-35-19-9-20-36-57)61(82-70)52-74-45-54-29-13-6-14-30-54)84-71-68(81-51-60-41-25-12-26-42-60)66(79-49-58-37-21-10-22-38-58)64(77-47-56-33-17-8-18-34-56)62(83-71)53-75-46-55-31-15-7-16-32-55/h6-26,29-42,61-62,64-71H,2-5,27-28,43-53H2,1H3/t61-,62-,64-,65-,66+,67+,68+,69+,70?,71+/m1/s1/i45D,48D,50D/t45?,48?,50?,61-,62-,64-,65-,66+,67+,68+,69+,70?,71+
• InChIKey: KKTWJMPCQONWLM-RWUQWXSJSA-N
• XLogP: 13.10
• TPSA: 127.83 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 35
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.44
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 9-[(3S,4S,5R,6R)-4,5-bis[deuterio(phenyl)methoxy]-6-[[deuterio(phenyl)methoxy]methyl]-3-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate?

The IUPAC name of methyl 9-[(3S,4S,5R,6R)-4,5-bis[deuterio(phenyl)methoxy]-6-[[deuterio(phenyl)methoxy]methyl]-3-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate (CID 139671462) is methyl 9-[(3S,4S,5R,6R)-4,5-bis[deuterio(phenyl)methoxy]-6-[[deuterio(phenyl)methoxy]methyl]-3-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate.

What is the SMILES notation for methyl 9-[(3S,4S,5R,6R)-4,5-bis[deuterio(phenyl)methoxy]-6-[[deuterio(phenyl)methoxy]methyl]-3-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate?

The canonical SMILES for methyl 9-[(3S,4S,5R,6R)-4,5-bis[deuterio(phenyl)methoxy]-6-[[deuterio(phenyl)methoxy]methyl]-3-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate is [2H]C(OC[C@H]1OC(OCCCCCCCCC(=O)OC)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H](OC([2H])c2ccccc2)[C@@H]1OC([2H])c1ccccc1)c1ccccc1.

What is the InChIKey of methyl 9-[(3S,4S,5R,6R)-4,5-bis[deuterio(phenyl)methoxy]-6-[[deuterio(phenyl)methoxy]methyl]-3-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate?

The InChIKey is KKTWJMPCQONWLM-RWUQWXSJSA-N. The full InChI is InChI=1S/C71H82O13/c1-73-63(72)43-27-4-2-3-5-28-44-76-70-69(67(80-50-59-39-23-11-24-40-59)65(78-48-57-35-19-9-20-36-57)61(82-70)52-74-45-54-29-13-6-14-30-54)84-71-68(81-51-60-41-25-12-26-42-60)66(79-49-58-37-21-10-22-38-58)64(77-47-56-33-17-8-18-34-56)62(83-71)53-75-46-55-31-15-7-16-32-55/h6-26,29-42,61-62,64-71H,2-5,27-28,43-53H2,1H3/t61-,62-,64-,65-,66+,67+,68+,69+,70?,71+/m1/s1/i45D,48D,50D/t45?,48?,50?,61-,62-,64-,65-,66+,67+,68+,69+,70?,71+.

What are the key properties of methyl 9-[(3S,4S,5R,6R)-4,5-bis[deuterio(phenyl)methoxy]-6-[[deuterio(phenyl)methoxy]methyl]-3-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate?

methyl 9-[(3S,4S,5R,6R)-4,5-bis[deuterio(phenyl)methoxy]-6-[[deuterio(phenyl)methoxy]methyl]-3-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate has a molecular weight of 1146.44 g/mol, XLogP of 13.10, 35 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 9-[(3S,4S,5R,6R)-4,5-bis[deuterio(phenyl)methoxy]-6-[[deuterio(phenyl)methoxy]methyl]-3-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate is sourced from PubChem (CID 139671462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).