methyl (17R)-10-[2-amino-3-(1H-imidazol-5-yl)propanoyl]oxy-15-hydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

C32H39N3O11 — CID 166820034

About methyl (17R)-10-[2-amino-3-(1H-imidazol-5-yl)propanoyl]oxy-15-hydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

methyl (17R)-10-[2-amino-3-(1H-imidazol-5-yl)propanoyl]oxy-15-hydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate (PubChem CID 166820034) has the molecular formula C32H39N3O11 and a molecular weight of 641.67 g/mol. Its IUPAC name is methyl (17R)-10-[2-amino-3-(1H-imidazol-5-yl)propanoyl]oxy-15-hydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate.

Molecular Properties

• Compound Name: methyl (17R)-10-[2-amino-3-(1H-imidazol-5-yl)propanoyl]oxy-15-hydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
• PubChem CID: 166820034
• Molecular Formula: C32H39N3O11
• Molecular Weight: 641.67 g/mol
• Exact Mass: 641.26
• IUPAC Name: methyl (17R)-10-[2-amino-3-(1H-imidazol-5-yl)propanoyl]oxy-15-hydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
• SMILES: COC(=O)[C@@]12CC(O)C3C4(C)CC(=O)C(OC(=O)C(N)Cc5cnc[nH]5)=C(C)C4CC4OC(=O)C(OC(=O)C=C(C)C)C1C43CO2
• InChI: InChI=1S/C32H39N3O11/c1-14(2)6-22(38)45-24-26-31-12-43-32(26,29(41)42-5)10-20(37)25(31)30(4)9-19(36)23(15(3)17(30)8-21(31)44-28(24)40)46-27(39)18(33)7-16-11-34-13-35-16/h6,11,13,17-18,20-21,24-26,37H,7-10,12,33H2,1-5H3,(H,34,35)/t17?,18?,20?,21?,24?,25?,26?,30?,31?,32-/m1/s1
• InChIKey: CNIQUTNMPGGYNE-IQKKGGBJSA-N
• XLogP: 0.82
• TPSA: 206.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.67
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (17R)-10-[2-amino-3-(1H-imidazol-5-yl)propanoyl]oxy-15-hydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate?

The IUPAC name of methyl (17R)-10-[2-amino-3-(1H-imidazol-5-yl)propanoyl]oxy-15-hydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate (CID 166820034) is methyl (17R)-10-[2-amino-3-(1H-imidazol-5-yl)propanoyl]oxy-15-hydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate.

What is the SMILES notation for methyl (17R)-10-[2-amino-3-(1H-imidazol-5-yl)propanoyl]oxy-15-hydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate?

The canonical SMILES for methyl (17R)-10-[2-amino-3-(1H-imidazol-5-yl)propanoyl]oxy-15-hydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate is COC(=O)[C@@]12CC(O)C3C4(C)CC(=O)C(OC(=O)C(N)Cc5cnc[nH]5)=C(C)C4CC4OC(=O)C(OC(=O)C=C(C)C)C1C43CO2.

What is the InChIKey of methyl (17R)-10-[2-amino-3-(1H-imidazol-5-yl)propanoyl]oxy-15-hydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate?

The InChIKey is CNIQUTNMPGGYNE-IQKKGGBJSA-N. The full InChI is InChI=1S/C32H39N3O11/c1-14(2)6-22(38)45-24-26-31-12-43-32(26,29(41)42-5)10-20(37)25(31)30(4)9-19(36)23(15(3)17(30)8-21(31)44-28(24)40)46-27(39)18(33)7-16-11-34-13-35-16/h6,11,13,17-18,20-21,24-26,37H,7-10,12,33H2,1-5H3,(H,34,35)/t17?,18?,20?,21?,24?,25?,26?,30?,31?,32-/m1/s1.

What are the key properties of methyl (17R)-10-[2-amino-3-(1H-imidazol-5-yl)propanoyl]oxy-15-hydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate?

methyl (17R)-10-[2-amino-3-(1H-imidazol-5-yl)propanoyl]oxy-15-hydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate has a molecular weight of 641.67 g/mol, XLogP of 0.82, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (17R)-10-[2-amino-3-(1H-imidazol-5-yl)propanoyl]oxy-15-hydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate is sourced from PubChem (CID 166820034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).