methyl (1R,2S,3R,6R,13S,15R,16R,17S)-3,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-10-(4,4,4-trifluoro-3-methylbutanoyl)oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

C26H31F3O11 — CID 90661789

IUPACmethyl (1R,2S,3R,6R,13S,15R,16R,17S)-3,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-10-(4,4,4-trifluoro-3-methylbutanoyl)oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
SMILESCOC(=O)[C@@]12OC[C@]34C(C(O)[C@H]1O)[C@@]1(C)CC(=O)C(OC(=O)CC(C)C(F)(F)F)=C(C)C1C[C@H]3OC(=O)[C@H](O)[C@@H]24
InChIInChI=1S/C26H31F3O11/c1-9(26(27,28)29)5-14(31)40-17-10(2)11-6-13-24-8-38-25(22(36)37-4,19(24)16(33)21(35)39-13)20(34)15(32)18(24)23(11,3)7-12(17)30/h9,11,13,15-16,18-20,32-34H,5-8H2,1-4H3/t9?,11?,13-,15?,16-,18?,19-,20-,23+,24-,25+/m1/s1
InChIKeyDRHBGHWWZZPDNF-OCNZOFHKSA-N
MW576.52 g/mol
LogP0.57
Rot. Bonds4

About methyl (1R,2S,3R,6R,13S,15R,16R,17S)-3,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-10-(4,4,4-trifluoro-3-methylbutanoyl)oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

methyl (1R,2S,3R,6R,13S,15R,16R,17S)-3,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-10-(4,4,4-trifluoro-3-methylbutanoyl)oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate (PubChem CID 90661789) has the molecular formula C26H31F3O11 and a molecular weight of 576.52 g/mol. Its IUPAC name is methyl (1R,2S,3R,6R,13S,15R,16R,17S)-3,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-10-(4,4,4-trifluoro-3-methylbutanoyl)oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3R,6R,13S,15R,16R,17S)-3,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-10-(4,4,4-trifluoro-3-methylbutanoyl)oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
PubChem CID90661789
Molecular FormulaC26H31F3O11
Molecular Weight576.52 g/mol
Exact Mass576.18
IUPAC Namemethyl (1R,2S,3R,6R,13S,15R,16R,17S)-3,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-10-(4,4,4-trifluoro-3-methylbutanoyl)oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
SMILESCOC(=O)[C@@]12OC[C@]34C(C(O)[C@H]1O)[C@@]1(C)CC(=O)C(OC(=O)CC(C)C(F)(F)F)=C(C)C1C[C@H]3OC(=O)[C@H](O)[C@@H]24
InChIInChI=1S/C26H31F3O11/c1-9(26(27,28)29)5-14(31)40-17-10(2)11-6-13-24-8-38-25(22(36)37-4,19(24)16(33)21(35)39-13)20(34)15(32)18(24)23(11,3)7-12(17)30/h9,11,13,15-16,18-20,32-34H,5-8H2,1-4H3/t9?,11?,13-,15?,16-,18?,19-,20-,23+,24-,25+/m1/s1
InChIKeyDRHBGHWWZZPDNF-OCNZOFHKSA-N
XLogP0.57
TPSA165.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.52
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,3R,6R,13S,15R,16R,17S)-3,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-10-(4,4,4-trifluoro-3-methylbutanoyl)oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3R,6R,13S,15R,16R,17S)-3,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-10-(4,4,4-trifluoro-3-methylbutanoyl)oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate?
The IUPAC name of methyl (1R,2S,3R,6R,13S,15R,16R,17S)-3,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-10-(4,4,4-trifluoro-3-methylbutanoyl)oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate (CID 90661789) is methyl (1R,2S,3R,6R,13S,15R,16R,17S)-3,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-10-(4,4,4-trifluoro-3-methylbutanoyl)oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate.
What is the SMILES notation for methyl (1R,2S,3R,6R,13S,15R,16R,17S)-3,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-10-(4,4,4-trifluoro-3-methylbutanoyl)oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate?
The canonical SMILES for methyl (1R,2S,3R,6R,13S,15R,16R,17S)-3,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-10-(4,4,4-trifluoro-3-methylbutanoyl)oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate is COC(=O)[C@@]12OC[C@]34C(C(O)[C@H]1O)[C@@]1(C)CC(=O)C(OC(=O)CC(C)C(F)(F)F)=C(C)C1C[C@H]3OC(=O)[C@H](O)[C@@H]24.
What is the InChIKey of methyl (1R,2S,3R,6R,13S,15R,16R,17S)-3,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-10-(4,4,4-trifluoro-3-methylbutanoyl)oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate?
The InChIKey is DRHBGHWWZZPDNF-OCNZOFHKSA-N. The full InChI is InChI=1S/C26H31F3O11/c1-9(26(27,28)29)5-14(31)40-17-10(2)11-6-13-24-8-38-25(22(36)37-4,19(24)16(33)21(35)39-13)20(34)15(32)18(24)23(11,3)7-12(17)30/h9,11,13,15-16,18-20,32-34H,5-8H2,1-4H3/t9?,11?,13-,15?,16-,18?,19-,20-,23+,24-,25+/m1/s1.
What are the key properties of methyl (1R,2S,3R,6R,13S,15R,16R,17S)-3,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-10-(4,4,4-trifluoro-3-methylbutanoyl)oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate?
methyl (1R,2S,3R,6R,13S,15R,16R,17S)-3,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-10-(4,4,4-trifluoro-3-methylbutanoyl)oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate has a molecular weight of 576.52 g/mol, XLogP of 0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3R,6R,13S,15R,16R,17S)-3,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-10-(4,4,4-trifluoro-3-methylbutanoyl)oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate is sourced from PubChem (CID 90661789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).