methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

C32H44O16 — CID 73345263

IUPACmethyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
SMILESCOC(=O)[C@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)CC(C)C)[C@@H]24
InChIInChI=1S/C32H44O16/c1-11(2)6-17(35)47-23-25-31-10-44-32(25,29(42)43-5)26(40)21(39)24(31)30(4)8-14(34)22(12(3)13(30)7-16(31)46-27(23)41)48-28-20(38)19(37)18(36)15(9-33)45-28/h11,13,15-16,18-21,23-26,28,33,36-40H,6-10H2,1-5H3/t13-,15+,16+,18+,19-,20+,21+,23+,24+,25+,26-,28-,30-,31+,32+/m0/s1
InChIKeyVNXFGKATJSGRMH-VIQPZYPASA-N
MW684.69 g/mol
LogP-2.14
Rot. Bonds7

About methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate (PubChem CID 73345263) has the molecular formula C32H44O16 and a molecular weight of 684.69 g/mol. Its IUPAC name is methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]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,8R,13S,14R,15R,16S,17R)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
PubChem CID73345263
Molecular FormulaC32H44O16
Molecular Weight684.69 g/mol
Exact Mass684.26
IUPAC Namemethyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
SMILESCOC(=O)[C@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)CC(C)C)[C@@H]24
InChIInChI=1S/C32H44O16/c1-11(2)6-17(35)47-23-25-31-10-44-32(25,29(42)43-5)26(40)21(39)24(31)30(4)8-14(34)22(12(3)13(30)7-16(31)46-27(23)41)48-28-20(38)19(37)18(36)15(9-33)45-28/h11,13,15-16,18-21,23-26,28,33,36-40H,6-10H2,1-5H3/t13-,15+,16+,18+,19-,20+,21+,23+,24+,25+,26-,28-,30-,31+,32+/m0/s1
InChIKeyVNXFGKATJSGRMH-VIQPZYPASA-N
XLogP-2.14
TPSA245.04 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.69
LogP ≤ 5-2.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]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,8R,13S,14R,15R,16S,17R)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate (CID 73345263) is methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]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,8R,13S,14R,15R,16S,17R)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]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,8R,13S,14R,15R,16S,17R)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate is COC(=O)[C@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)CC(C)C)[C@@H]24.
What is the InChIKey of methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate?
The InChIKey is VNXFGKATJSGRMH-VIQPZYPASA-N. The full InChI is InChI=1S/C32H44O16/c1-11(2)6-17(35)47-23-25-31-10-44-32(25,29(42)43-5)26(40)21(39)24(31)30(4)8-14(34)22(12(3)13(30)7-16(31)46-27(23)41)48-28-20(38)19(37)18(36)15(9-33)45-28/h11,13,15-16,18-21,23-26,28,33,36-40H,6-10H2,1-5H3/t13-,15+,16+,18+,19-,20+,21+,23+,24+,25+,26-,28-,30-,31+,32+/m0/s1.
What are the key properties of methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate?
methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate has a molecular weight of 684.69 g/mol, XLogP of -2.14, 7 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate is sourced from PubChem (CID 73345263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).