[(1S,2S,13R,21R)-11-[(3-acetamidophenyl)methyl]-22-(cyclopropylmethyl)-2-hydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-yl] acetate

C37H37N3O5 — CID 10416195

About [(1S,2S,13R,21R)-11-[(3-acetamidophenyl)methyl]-22-(cyclopropylmethyl)-2-hydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-yl] acetate

[(1S,2S,13R,21R)-11-[(3-acetamidophenyl)methyl]-22-(cyclopropylmethyl)-2-hydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-yl] acetate (PubChem CID 10416195) has the molecular formula C37H37N3O5 and a molecular weight of 603.72 g/mol. Its IUPAC name is [(1S,2S,13R,21R)-11-[(3-acetamidophenyl)methyl]-22-(cyclopropylmethyl)-2-hydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-yl] acetate.

Molecular Properties

• Compound Name: [(1S,2S,13R,21R)-11-[(3-acetamidophenyl)methyl]-22-(cyclopropylmethyl)-2-hydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-yl] acetate
• PubChem CID: 10416195
• Molecular Formula: C37H37N3O5
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.27
• IUPAC Name: [(1S,2S,13R,21R)-11-[(3-acetamidophenyl)methyl]-22-(cyclopropylmethyl)-2-hydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-yl] acetate
• SMILES: CC(=O)Nc1cccc(Cn2c3c(c4ccccc42)C[C@@]2(O)[C@H]4Cc5ccc(OC(C)=O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)c1
• InChI: InChI=1S/C37H37N3O5/c1-21(41)38-26-7-5-6-24(16-26)20-40-29-9-4-3-8-27(29)28-18-37(43)31-17-25-12-13-30(44-22(2)42)34-32(25)36(37,35(45-34)33(28)40)14-15-39(31)19-23-10-11-23/h3-9,12-13,16,23,31,35,43H,10-11,14-15,17-20H2,1-2H3,(H,38,41)/t31-,35+,36+,37-/m1/s1
• InChIKey: PYPLLFCUSAQOQO-RXJSGBQWSA-N
• XLogP: 5.27
• TPSA: 93.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.72
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,13R,21R)-11-[(3-acetamidophenyl)methyl]-22-(cyclopropylmethyl)-2-hydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-yl] acetate?

The IUPAC name of [(1S,2S,13R,21R)-11-[(3-acetamidophenyl)methyl]-22-(cyclopropylmethyl)-2-hydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-yl] acetate (CID 10416195) is [(1S,2S,13R,21R)-11-[(3-acetamidophenyl)methyl]-22-(cyclopropylmethyl)-2-hydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-yl] acetate.

What is the SMILES notation for [(1S,2S,13R,21R)-11-[(3-acetamidophenyl)methyl]-22-(cyclopropylmethyl)-2-hydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-yl] acetate?

The canonical SMILES for [(1S,2S,13R,21R)-11-[(3-acetamidophenyl)methyl]-22-(cyclopropylmethyl)-2-hydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-yl] acetate is CC(=O)Nc1cccc(Cn2c3c(c4ccccc42)C[C@@]2(O)[C@H]4Cc5ccc(OC(C)=O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)c1.

What is the InChIKey of [(1S,2S,13R,21R)-11-[(3-acetamidophenyl)methyl]-22-(cyclopropylmethyl)-2-hydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-yl] acetate?

The InChIKey is PYPLLFCUSAQOQO-RXJSGBQWSA-N. The full InChI is InChI=1S/C37H37N3O5/c1-21(41)38-26-7-5-6-24(16-26)20-40-29-9-4-3-8-27(29)28-18-37(43)31-17-25-12-13-30(44-22(2)42)34-32(25)36(37,35(45-34)33(28)40)14-15-39(31)19-23-10-11-23/h3-9,12-13,16,23,31,35,43H,10-11,14-15,17-20H2,1-2H3,(H,38,41)/t31-,35+,36+,37-/m1/s1.

What are the key properties of [(1S,2S,13R,21R)-11-[(3-acetamidophenyl)methyl]-22-(cyclopropylmethyl)-2-hydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-yl] acetate?

[(1S,2S,13R,21R)-11-[(3-acetamidophenyl)methyl]-22-(cyclopropylmethyl)-2-hydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-yl] acetate has a molecular weight of 603.72 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,13R,21R)-11-[(3-acetamidophenyl)methyl]-22-(cyclopropylmethyl)-2-hydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-yl] acetate is sourced from PubChem (CID 10416195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).