N-[1-[3-[2-[2-[2-[2-[[(3aR,4R,6S,7R,7aR)-6-hydroxy-2,2,4-trimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-azidopentanamide

C78H125F9N10O34 — CID 174026611

About N-[1-[3-[2-[2-[2-[2-[[(3aR,4R,6S,7R,7aR)-6-hydroxy-2,2,4-trimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-azidopentanamide

N-[1-[3-[2-[2-[2-[2-[[(3aR,4R,6S,7R,7aR)-6-hydroxy-2,2,4-trimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-azidopentanamide (PubChem CID 174026611) has the molecular formula C78H125F9N10O34 and a molecular weight of 1917.88 g/mol. Its IUPAC name is N-[1-[3-[2-[2-[2-[2-[[(3aR,4R,6S,7R,7aR)-6-hydroxy-2,2,4-trimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-azidopentanamide.

Molecular Properties

• Compound Name: N-[1-[3-[2-[2-[2-[2-[[(3aR,4R,6S,7R,7aR)-6-hydroxy-2,2,4-trimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-azidopentanamide
• PubChem CID: 174026611
• Molecular Formula: C78H125F9N10O34
• Molecular Weight: 1917.88 g/mol
• Exact Mass: 1916.82
• IUPAC Name: N-[1-[3-[2-[2-[2-[2-[[(3aR,4R,6S,7R,7aR)-6-hydroxy-2,2,4-trimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-azidopentanamide
• SMILES: CC1(C)O[C@@H]2[C@@H](NC(=O)C(F)(F)F)[C@H]3OC[C@](COCCOCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOCCOC[C@@]45CO[C@@H](O4)[C@H](NC(=O)C(F)(F)F)[C@H]4OC(C)(C)O[C@H]45)(COCCC(=O)NCCOCCOCCOCCOC[C@@]4(C)O[C@H](O)[C@H](NC(=O)C(F)(F)F)[C@H]5OC(C)(C)O[C@H]54)NC(=O)CCCCN=[N+]=[N-])(O3)[C@@H]2O1
• InChI: InChI=1S/C78H125F9N10O34/c1-69(2)123-57-54(93-66(103)76(79,80)81)63(102)129-72(7,60(57)126-69)42-118-39-36-112-33-30-109-27-24-106-21-15-89-50(98)11-18-115-43-73(96-53(101)10-8-9-14-92-97-88,44-116-19-12-51(99)90-16-22-107-25-28-110-31-34-113-37-40-119-46-74-48-121-64(130-74)55(94-67(104)77(82,83)84)58-61(74)127-70(3,4)124-58)45-117-20-13-52(100)91-17-23-108-26-29-111-32-35-114-38-41-120-47-75-49-122-65(131-75)56(95-68(105)78(85,86)87)59-62(75)128-71(5,6)125-59/h54-65,102H,8-49H2,1-7H3,(H,89,98)(H,90,99)(H,91,100)(H,93,103)(H,94,104)(H,95,105)(H,96,101)/t54-,55-,56-,57-,58-,59-,60-,61-,62-,63+,64+,65+,72-,74+,75+/m1/s1
• InChIKey: OTNCSGQOYPCIQP-LPWOKSPDSA-N
• XLogP: 0.15
• TPSA: 512.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 66
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1917.88
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[2-[2-[2-[2-[[(3aR,4R,6S,7R,7aR)-6-hydroxy-2,2,4-trimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-azidopentanamide?

The IUPAC name of N-[1-[3-[2-[2-[2-[2-[[(3aR,4R,6S,7R,7aR)-6-hydroxy-2,2,4-trimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-azidopentanamide (CID 174026611) is N-[1-[3-[2-[2-[2-[2-[[(3aR,4R,6S,7R,7aR)-6-hydroxy-2,2,4-trimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-azidopentanamide.

What is the SMILES notation for N-[1-[3-[2-[2-[2-[2-[[(3aR,4R,6S,7R,7aR)-6-hydroxy-2,2,4-trimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-azidopentanamide?

The canonical SMILES for N-[1-[3-[2-[2-[2-[2-[[(3aR,4R,6S,7R,7aR)-6-hydroxy-2,2,4-trimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-azidopentanamide is CC1(C)O[C@@H]2[C@@H](NC(=O)C(F)(F)F)[C@H]3OC[C@](COCCOCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOCCOC[C@@]45CO[C@@H](O4)[C@H](NC(=O)C(F)(F)F)[C@H]4OC(C)(C)O[C@H]45)(COCCC(=O)NCCOCCOCCOCCOC[C@@]4(C)O[C@H](O)[C@H](NC(=O)C(F)(F)F)[C@H]5OC(C)(C)O[C@H]54)NC(=O)CCCCN=[N+]=[N-])(O3)[C@@H]2O1.

What is the InChIKey of N-[1-[3-[2-[2-[2-[2-[[(3aR,4R,6S,7R,7aR)-6-hydroxy-2,2,4-trimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-azidopentanamide?

The InChIKey is OTNCSGQOYPCIQP-LPWOKSPDSA-N. The full InChI is InChI=1S/C78H125F9N10O34/c1-69(2)123-57-54(93-66(103)76(79,80)81)63(102)129-72(7,60(57)126-69)42-118-39-36-112-33-30-109-27-24-106-21-15-89-50(98)11-18-115-43-73(96-53(101)10-8-9-14-92-97-88,44-116-19-12-51(99)90-16-22-107-25-28-110-31-34-113-37-40-119-46-74-48-121-64(130-74)55(94-67(104)77(82,83)84)58-61(74)127-70(3,4)124-58)45-117-20-13-52(100)91-17-23-108-26-29-111-32-35-114-38-41-120-47-75-49-122-65(131-75)56(95-68(105)78(85,86)87)59-62(75)128-71(5,6)125-59/h54-65,102H,8-49H2,1-7H3,(H,89,98)(H,90,99)(H,91,100)(H,93,103)(H,94,104)(H,95,105)(H,96,101)/t54-,55-,56-,57-,58-,59-,60-,61-,62-,63+,64+,65+,72-,74+,75+/m1/s1.

What are the key properties of N-[1-[3-[2-[2-[2-[2-[[(3aR,4R,6S,7R,7aR)-6-hydroxy-2,2,4-trimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-azidopentanamide?

N-[1-[3-[2-[2-[2-[2-[[(3aR,4R,6S,7R,7aR)-6-hydroxy-2,2,4-trimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-azidopentanamide has a molecular weight of 1917.88 g/mol, XLogP of 0.15, 66 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[2-[2-[2-[2-[[(3aR,4R,6S,7R,7aR)-6-hydroxy-2,2,4-trimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[(2,2,2-trifluoroacetyl)amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-5-azidopentanamide is sourced from PubChem (CID 174026611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).