[(2S,3R,4S,5R)-5-acetamido-4-acetyloxy-6-[2-[7-[[3-[(3S,4R)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-3-oxopropanoyl]amino]-4-oxoheptoxy]ethoxy]-3-methyloxan-2-yl]methyl acetate

C54H73N3O15 — CID 163730044

About [(2S,3R,4S,5R)-5-acetamido-4-acetyloxy-6-[2-[7-[[3-[(3S,4R)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-3-oxopropanoyl]amino]-4-oxoheptoxy]ethoxy]-3-methyloxan-2-yl]methyl acetate

[(2S,3R,4S,5R)-5-acetamido-4-acetyloxy-6-[2-[7-[[3-[(3S,4R)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-3-oxopropanoyl]amino]-4-oxoheptoxy]ethoxy]-3-methyloxan-2-yl]methyl acetate (PubChem CID 163730044) has the molecular formula C54H73N3O15 and a molecular weight of 1004.18 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-5-acetamido-4-acetyloxy-6-[2-[7-[[3-[(3S,4R)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-3-oxopropanoyl]amino]-4-oxoheptoxy]ethoxy]-3-methyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R)-5-acetamido-4-acetyloxy-6-[2-[7-[[3-[(3S,4R)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-3-oxopropanoyl]amino]-4-oxoheptoxy]ethoxy]-3-methyloxan-2-yl]methyl acetate
• PubChem CID: 163730044
• Molecular Formula: C54H73N3O15
• Molecular Weight: 1004.18 g/mol
• Exact Mass: 1003.50
• IUPAC Name: [(2S,3R,4S,5R)-5-acetamido-4-acetyloxy-6-[2-[7-[[3-[(3S,4R)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-3-oxopropanoyl]amino]-4-oxoheptoxy]ethoxy]-3-methyloxan-2-yl]methyl acetate
• SMILES: COc1ccc(C(OC[C@]2(C)CN(C(=O)CC(=O)NCCCC(=O)CCCOCCOC3O[C@H](COC(C)=O)[C@H](C)[C@H](OC(C)=O)[C@H]3NC(C)=O)C[C@]2(C)CO)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C54H73N3O15/c1-36-46(31-69-38(3)60)72-51(49(56-37(2)59)50(36)71-39(4)61)68-29-28-67-27-13-17-43(62)16-12-26-55-47(63)30-48(64)57-32-52(5,34-58)53(6,33-57)35-70-54(40-14-10-9-11-15-40,41-18-22-44(65-7)23-19-41)42-20-24-45(66-8)25-21-42/h9-11,14-15,18-25,36,46,49-51,58H,12-13,16-17,26-35H2,1-8H3,(H,55,63)(H,56,59)/t36-,46+,49+,50-,51?,52+,53-/m0/s1
• InChIKey: PWNNSZVRVIYPTE-YXDZMIQESA-N
• XLogP: 4.89
• TPSA: 223.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1004.18
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-5-acetamido-4-acetyloxy-6-[2-[7-[[3-[(3S,4R)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-3-oxopropanoyl]amino]-4-oxoheptoxy]ethoxy]-3-methyloxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3R,4S,5R)-5-acetamido-4-acetyloxy-6-[2-[7-[[3-[(3S,4R)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-3-oxopropanoyl]amino]-4-oxoheptoxy]ethoxy]-3-methyloxan-2-yl]methyl acetate (CID 163730044) is [(2S,3R,4S,5R)-5-acetamido-4-acetyloxy-6-[2-[7-[[3-[(3S,4R)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-3-oxopropanoyl]amino]-4-oxoheptoxy]ethoxy]-3-methyloxan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3R,4S,5R)-5-acetamido-4-acetyloxy-6-[2-[7-[[3-[(3S,4R)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-3-oxopropanoyl]amino]-4-oxoheptoxy]ethoxy]-3-methyloxan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3R,4S,5R)-5-acetamido-4-acetyloxy-6-[2-[7-[[3-[(3S,4R)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-3-oxopropanoyl]amino]-4-oxoheptoxy]ethoxy]-3-methyloxan-2-yl]methyl acetate is COc1ccc(C(OC[C@]2(C)CN(C(=O)CC(=O)NCCCC(=O)CCCOCCOC3O[C@H](COC(C)=O)[C@H](C)[C@H](OC(C)=O)[C@H]3NC(C)=O)C[C@]2(C)CO)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2S,3R,4S,5R)-5-acetamido-4-acetyloxy-6-[2-[7-[[3-[(3S,4R)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-3-oxopropanoyl]amino]-4-oxoheptoxy]ethoxy]-3-methyloxan-2-yl]methyl acetate?

The InChIKey is PWNNSZVRVIYPTE-YXDZMIQESA-N. The full InChI is InChI=1S/C54H73N3O15/c1-36-46(31-69-38(3)60)72-51(49(56-37(2)59)50(36)71-39(4)61)68-29-28-67-27-13-17-43(62)16-12-26-55-47(63)30-48(64)57-32-52(5,34-58)53(6,33-57)35-70-54(40-14-10-9-11-15-40,41-18-22-44(65-7)23-19-41)42-20-24-45(66-8)25-21-42/h9-11,14-15,18-25,36,46,49-51,58H,12-13,16-17,26-35H2,1-8H3,(H,55,63)(H,56,59)/t36-,46+,49+,50-,51?,52+,53-/m0/s1.

What are the key properties of [(2S,3R,4S,5R)-5-acetamido-4-acetyloxy-6-[2-[7-[[3-[(3S,4R)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-3-oxopropanoyl]amino]-4-oxoheptoxy]ethoxy]-3-methyloxan-2-yl]methyl acetate?

[(2S,3R,4S,5R)-5-acetamido-4-acetyloxy-6-[2-[7-[[3-[(3S,4R)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-3-oxopropanoyl]amino]-4-oxoheptoxy]ethoxy]-3-methyloxan-2-yl]methyl acetate has a molecular weight of 1004.18 g/mol, XLogP of 4.89, 27 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R)-5-acetamido-4-acetyloxy-6-[2-[7-[[3-[(3S,4R)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-3-oxopropanoyl]amino]-4-oxoheptoxy]ethoxy]-3-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 163730044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).