methyl (1R,2S,3R,5S,10R,12R,15R,16S,17S)-8-[(2S)-2-amino-3-methylbutanoyl]oxy-2,3-dihydroxy-5,9-dimethyl-15-(3-methylbut-2-enoyloxy)-7,14-dioxo-13,19-dioxapentacyclo[14.3.1.04,17.05,10.012,17]icos-8-ene-20-carboxylate

C32H43NO12 — CID 157028877

About methyl (1R,2S,3R,5S,10R,12R,15R,16S,17S)-8-[(2S)-2-amino-3-methylbutanoyl]oxy-2,3-dihydroxy-5,9-dimethyl-15-(3-methylbut-2-enoyloxy)-7,14-dioxo-13,19-dioxapentacyclo[14.3.1.04,17.05,10.012,17]icos-8-ene-20-carboxylate

methyl (1R,2S,3R,5S,10R,12R,15R,16S,17S)-8-[(2S)-2-amino-3-methylbutanoyl]oxy-2,3-dihydroxy-5,9-dimethyl-15-(3-methylbut-2-enoyloxy)-7,14-dioxo-13,19-dioxapentacyclo[14.3.1.04,17.05,10.012,17]icos-8-ene-20-carboxylate (PubChem CID 157028877) has the molecular formula C32H43NO12 and a molecular weight of 633.69 g/mol. Its IUPAC name is methyl (1R,2S,3R,5S,10R,12R,15R,16S,17S)-8-[(2S)-2-amino-3-methylbutanoyl]oxy-2,3-dihydroxy-5,9-dimethyl-15-(3-methylbut-2-enoyloxy)-7,14-dioxo-13,19-dioxapentacyclo[14.3.1.04,17.05,10.012,17]icos-8-ene-20-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,2S,3R,5S,10R,12R,15R,16S,17S)-8-[(2S)-2-amino-3-methylbutanoyl]oxy-2,3-dihydroxy-5,9-dimethyl-15-(3-methylbut-2-enoyloxy)-7,14-dioxo-13,19-dioxapentacyclo[14.3.1.04,17.05,10.012,17]icos-8-ene-20-carboxylate
• PubChem CID: 157028877
• Molecular Formula: C32H43NO12
• Molecular Weight: 633.69 g/mol
• Exact Mass: 633.28
• IUPAC Name: methyl (1R,2S,3R,5S,10R,12R,15R,16S,17S)-8-[(2S)-2-amino-3-methylbutanoyl]oxy-2,3-dihydroxy-5,9-dimethyl-15-(3-methylbut-2-enoyloxy)-7,14-dioxo-13,19-dioxapentacyclo[14.3.1.04,17.05,10.012,17]icos-8-ene-20-carboxylate
• SMILES: COC(=O)C1[C@H]2OC[C@]34C(C(O)[C@@H]2O)[C@@]2(C)CC(=O)C(OC(=O)[C@@H](N)C(C)C)=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]14
• InChI: InChI=1S/C32H43NO12/c1-12(2)8-18(35)44-26-20-19(28(38)41-7)25-22(36)23(37)27-31(6)10-16(34)24(45-29(39)21(33)13(3)4)14(5)15(31)9-17(43-30(26)40)32(20,27)11-42-25/h8,13,15,17,19-23,25-27,36-37H,9-11,33H2,1-7H3/t15-,17+,19?,20+,21-,22-,23?,25+,26+,27?,31-,32-/m0/s1
• InChIKey: OJDCKSBIVHWOAJ-XIQJMGPFSA-N
• XLogP: 0.73
• TPSA: 197.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.69
LogP ≤ 5	0.73
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 (1R,2S,3R,5S,10R,12R,15R,16S,17S)-8-[(2S)-2-amino-3-methylbutanoyl]oxy-2,3-dihydroxy-5,9-dimethyl-15-(3-methylbut-2-enoyloxy)-7,14-dioxo-13,19-dioxapentacyclo[14.3.1.04,17.05,10.012,17]icos-8-ene-20-carboxylate?

The IUPAC name of methyl (1R,2S,3R,5S,10R,12R,15R,16S,17S)-8-[(2S)-2-amino-3-methylbutanoyl]oxy-2,3-dihydroxy-5,9-dimethyl-15-(3-methylbut-2-enoyloxy)-7,14-dioxo-13,19-dioxapentacyclo[14.3.1.04,17.05,10.012,17]icos-8-ene-20-carboxylate (CID 157028877) is methyl (1R,2S,3R,5S,10R,12R,15R,16S,17S)-8-[(2S)-2-amino-3-methylbutanoyl]oxy-2,3-dihydroxy-5,9-dimethyl-15-(3-methylbut-2-enoyloxy)-7,14-dioxo-13,19-dioxapentacyclo[14.3.1.04,17.05,10.012,17]icos-8-ene-20-carboxylate.

What is the SMILES notation for methyl (1R,2S,3R,5S,10R,12R,15R,16S,17S)-8-[(2S)-2-amino-3-methylbutanoyl]oxy-2,3-dihydroxy-5,9-dimethyl-15-(3-methylbut-2-enoyloxy)-7,14-dioxo-13,19-dioxapentacyclo[14.3.1.04,17.05,10.012,17]icos-8-ene-20-carboxylate?

The canonical SMILES for methyl (1R,2S,3R,5S,10R,12R,15R,16S,17S)-8-[(2S)-2-amino-3-methylbutanoyl]oxy-2,3-dihydroxy-5,9-dimethyl-15-(3-methylbut-2-enoyloxy)-7,14-dioxo-13,19-dioxapentacyclo[14.3.1.04,17.05,10.012,17]icos-8-ene-20-carboxylate is COC(=O)C1[C@H]2OC[C@]34C(C(O)[C@@H]2O)[C@@]2(C)CC(=O)C(OC(=O)[C@@H](N)C(C)C)=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]14.

What is the InChIKey of methyl (1R,2S,3R,5S,10R,12R,15R,16S,17S)-8-[(2S)-2-amino-3-methylbutanoyl]oxy-2,3-dihydroxy-5,9-dimethyl-15-(3-methylbut-2-enoyloxy)-7,14-dioxo-13,19-dioxapentacyclo[14.3.1.04,17.05,10.012,17]icos-8-ene-20-carboxylate?

The InChIKey is OJDCKSBIVHWOAJ-XIQJMGPFSA-N. The full InChI is InChI=1S/C32H43NO12/c1-12(2)8-18(35)44-26-20-19(28(38)41-7)25-22(36)23(37)27-31(6)10-16(34)24(45-29(39)21(33)13(3)4)14(5)15(31)9-17(43-30(26)40)32(20,27)11-42-25/h8,13,15,17,19-23,25-27,36-37H,9-11,33H2,1-7H3/t15-,17+,19?,20+,21-,22-,23?,25+,26+,27?,31-,32-/m0/s1.

What are the key properties of methyl (1R,2S,3R,5S,10R,12R,15R,16S,17S)-8-[(2S)-2-amino-3-methylbutanoyl]oxy-2,3-dihydroxy-5,9-dimethyl-15-(3-methylbut-2-enoyloxy)-7,14-dioxo-13,19-dioxapentacyclo[14.3.1.04,17.05,10.012,17]icos-8-ene-20-carboxylate?

methyl (1R,2S,3R,5S,10R,12R,15R,16S,17S)-8-[(2S)-2-amino-3-methylbutanoyl]oxy-2,3-dihydroxy-5,9-dimethyl-15-(3-methylbut-2-enoyloxy)-7,14-dioxo-13,19-dioxapentacyclo[14.3.1.04,17.05,10.012,17]icos-8-ene-20-carboxylate has a molecular weight of 633.69 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,2S,3R,5S,10R,12R,15R,16S,17S)-8-[(2S)-2-amino-3-methylbutanoyl]oxy-2,3-dihydroxy-5,9-dimethyl-15-(3-methylbut-2-enoyloxy)-7,14-dioxo-13,19-dioxapentacyclo[14.3.1.04,17.05,10.012,17]icos-8-ene-20-carboxylate is sourced from PubChem (CID 157028877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).