[(1S,2S,4R,5S,6S,9S,10S,11R,13R,14R,15S,18S,20R)-20-acetyloxy-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-yl] 2-methylbutanoate

C33H44O11 — CID 177390970

IUPAC[(1S,2S,4R,5S,6S,9S,10S,11R,13R,14R,15S,18S,20R)-20-acetyloxy-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)O[C@@H]1OC[C@]23[C@@H](O)C[C@@H](OC(C)=O)[C@@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](O)C(=O)[C@@H]13
InChIInChI=1S/C33H44O11/c1-7-15(2)28(40)44-29-31(5)20-11-21(36)32(6)25-19(35)10-18(17-8-9-41-13-17)30(25,4)27(39)24(38)26(32)33(20,14-42-29)22(37)12-23(31)43-16(3)34/h8-9,13,15,18,20-23,25-27,29,36-37,39H,7,10-12,14H2,1-6H3/t15?,18-,20-,21+,22-,23+,25+,26-,27-,29-,30-,31+,32-,33+/m0/s1
InChIKeySHLVVCZKGYIGEH-VAFXAJDYSA-N
MW616.70 g/mol
LogP2.54
Rot. Bonds5

About [(1S,2S,4R,5S,6S,9S,10S,11R,13R,14R,15S,18S,20R)-20-acetyloxy-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-yl] 2-methylbutanoate

[(1S,2S,4R,5S,6S,9S,10S,11R,13R,14R,15S,18S,20R)-20-acetyloxy-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-yl] 2-methylbutanoate (PubChem CID 177390970) has the molecular formula C33H44O11 and a molecular weight of 616.70 g/mol. Its IUPAC name is [(1S,2S,4R,5S,6S,9S,10S,11R,13R,14R,15S,18S,20R)-20-acetyloxy-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[(1S,2S,4R,5S,6S,9S,10S,11R,13R,14R,15S,18S,20R)-20-acetyloxy-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-yl] 2-methylbutanoate
PubChem CID177390970
Molecular FormulaC33H44O11
Molecular Weight616.70 g/mol
Exact Mass616.29
IUPAC Name[(1S,2S,4R,5S,6S,9S,10S,11R,13R,14R,15S,18S,20R)-20-acetyloxy-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)O[C@@H]1OC[C@]23[C@@H](O)C[C@@H](OC(C)=O)[C@@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](O)C(=O)[C@@H]13
InChIInChI=1S/C33H44O11/c1-7-15(2)28(40)44-29-31(5)20-11-21(36)32(6)25-19(35)10-18(17-8-9-41-13-17)30(25,4)27(39)24(38)26(32)33(20,14-42-29)22(37)12-23(31)43-16(3)34/h8-9,13,15,18,20-23,25-27,29,36-37,39H,7,10-12,14H2,1-6H3/t15?,18-,20-,21+,22-,23+,25+,26-,27-,29-,30-,31+,32-,33+/m0/s1
InChIKeySHLVVCZKGYIGEH-VAFXAJDYSA-N
XLogP2.54
TPSA169.80 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.70
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(1S,2S,4R,5S,6S,9S,10S,11R,13R,14R,15S,18S,20R)-20-acetyloxy-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-yl] 2-methylbutanoate with MolForge

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Related Compounds

[(1S,2S,5S,6R,9S,10R,11R,13S,14S,15R,18R,19R,20S)-19,20-diacetyloxy-6-(furan-3-yl)-11,18-dihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-yl] (2S)-2-methylbutanoate
CID 162946726
[(1S,4R,5R,6S,8R,10S,11S,12R,14R,15R,16R,19S,21R)-4,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate
CID 163007005
[(1S,2S,4S,5S,6S,9S,10R,11S,13R,14R,15S,18R,20S)-4-acetyloxy-6-(furan-3-yl)-11,15,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate
CID 162843676
[(1S,2S,5S,6R,9R,10S,11R,13R,14R,15S,18S,20R)-6-(furan-3-yl)-11,18-dihydroxy-15-methoxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate
CID 71681431
[(1S,2R,4R,5R,6S,8R,10R,11S,12R,14R,15R,16S,19S,21R)-21-acetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate
CID 163072532
[(1S,2R,4S,5R,6S,8R,10S,11S,12R,14R,15R,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate
CID 5462417
[(1S,2R,5S,6S,8R,10R,11S,12R,14R,15R,16R,19R,20R,21S)-20-acetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate
CID 163185322
[(1S,2R,4S,5R,6S,8R,10S,11S,12R,14R,15S,16S,19R,20R,21S)-21-acetyloxy-6-(furan-3-yl)-4,12,19,20-tetrahydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate
CID 15967811
[4,15-diacetyloxy-6-(furan-3-yl)-11,18-dihydroxy-5,10,14-trimethyl-3-oxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icos-8-en-20-yl] acetate
CID 162875124
[(1S,4R,5S,6S,10R,11R,13R,14R,15S,18S,20R)-4,15-diacetyloxy-6-(furan-3-yl)-11,18-dihydroxy-5,10,14-trimethyl-3-oxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icos-8-en-20-yl] acetate
CID 162875125
[(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19R,20R,21S)-4,20,21-triacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate
CID 163185099
[(1S,2R,5R,6S,8R,10S,11S,12R,14R,15R,19S,21R)-4,16-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate
CID 162661843

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,5S,6S,9S,10S,11R,13R,14R,15S,18S,20R)-20-acetyloxy-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-yl] 2-methylbutanoate?
The IUPAC name of [(1S,2S,4R,5S,6S,9S,10S,11R,13R,14R,15S,18S,20R)-20-acetyloxy-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-yl] 2-methylbutanoate (CID 177390970) is [(1S,2S,4R,5S,6S,9S,10S,11R,13R,14R,15S,18S,20R)-20-acetyloxy-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-yl] 2-methylbutanoate.
What is the SMILES notation for [(1S,2S,4R,5S,6S,9S,10S,11R,13R,14R,15S,18S,20R)-20-acetyloxy-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-yl] 2-methylbutanoate?
The canonical SMILES for [(1S,2S,4R,5S,6S,9S,10S,11R,13R,14R,15S,18S,20R)-20-acetyloxy-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-yl] 2-methylbutanoate is CCC(C)C(=O)O[C@@H]1OC[C@]23[C@@H](O)C[C@@H](OC(C)=O)[C@@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](O)C(=O)[C@@H]13.
What is the InChIKey of [(1S,2S,4R,5S,6S,9S,10S,11R,13R,14R,15S,18S,20R)-20-acetyloxy-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-yl] 2-methylbutanoate?
The InChIKey is SHLVVCZKGYIGEH-VAFXAJDYSA-N. The full InChI is InChI=1S/C33H44O11/c1-7-15(2)28(40)44-29-31(5)20-11-21(36)32(6)25-19(35)10-18(17-8-9-41-13-17)30(25,4)27(39)24(38)26(32)33(20,14-42-29)22(37)12-23(31)43-16(3)34/h8-9,13,15,18,20-23,25-27,29,36-37,39H,7,10-12,14H2,1-6H3/t15?,18-,20-,21+,22-,23+,25+,26-,27-,29-,30-,31+,32-,33+/m0/s1.
What are the key properties of [(1S,2S,4R,5S,6S,9S,10S,11R,13R,14R,15S,18S,20R)-20-acetyloxy-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-yl] 2-methylbutanoate?
[(1S,2S,4R,5S,6S,9S,10S,11R,13R,14R,15S,18S,20R)-20-acetyloxy-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-yl] 2-methylbutanoate has a molecular weight of 616.70 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,5S,6S,9S,10S,11R,13R,14R,15S,18S,20R)-20-acetyloxy-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-yl] 2-methylbutanoate is sourced from PubChem (CID 177390970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).