methyl (17R)-10-(2-amino-3-methylbutanoyl)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

C31H41NO11 — CID 166819973

About methyl (17R)-10-(2-amino-3-methylbutanoyl)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-methylbutanoyl)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 166819973) has the molecular formula C31H41NO11 and a molecular weight of 603.67 g/mol. Its IUPAC name is methyl (17R)-10-(2-amino-3-methylbutanoyl)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-methylbutanoyl)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: 166819973
• Molecular Formula: C31H41NO11
• Molecular Weight: 603.67 g/mol
• Exact Mass: 603.27
• IUPAC Name: methyl (17R)-10-(2-amino-3-methylbutanoyl)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)C(C)C)=C(C)C4CC4OC(=O)C(OC(=O)C=C(C)C)C1C43CO2
• InChI: InChI=1S/C31H41NO11/c1-13(2)8-20(35)42-23-25-30-12-40-31(25,28(38)39-7)11-18(34)24(30)29(6)10-17(33)22(43-26(36)21(32)14(3)4)15(5)16(29)9-19(30)41-27(23)37/h8,14,16,18-19,21,23-25,34H,9-12,32H2,1-7H3/t16?,18?,19?,21?,23?,24?,25?,29?,30?,31-/m1/s1
• InChIKey: WFRPUOGDNBMKGQ-YRWHMDJGSA-N
• XLogP: 1.51
• TPSA: 177.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.67
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-methylbutanoyl)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-methylbutanoyl)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 166819973) is methyl (17R)-10-(2-amino-3-methylbutanoyl)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-methylbutanoyl)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-methylbutanoyl)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)C(C)C)=C(C)C4CC4OC(=O)C(OC(=O)C=C(C)C)C1C43CO2.

What is the InChIKey of methyl (17R)-10-(2-amino-3-methylbutanoyl)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 WFRPUOGDNBMKGQ-YRWHMDJGSA-N. The full InChI is InChI=1S/C31H41NO11/c1-13(2)8-20(35)42-23-25-30-12-40-31(25,28(38)39-7)11-18(34)24(30)29(6)10-17(33)22(43-26(36)21(32)14(3)4)15(5)16(29)9-19(30)41-27(23)37/h8,14,16,18-19,21,23-25,34H,9-12,32H2,1-7H3/t16?,18?,19?,21?,23?,24?,25?,29?,30?,31-/m1/s1.

What are the key properties of methyl (17R)-10-(2-amino-3-methylbutanoyl)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-methylbutanoyl)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 603.67 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (17R)-10-(2-amino-3-methylbutanoyl)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 166819973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).