[(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

C35H46O12 — CID 162946726

IUPAC[(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
SMILESCC[C@H](C)C(=O)O[C@H]1OC[C@]23[C@H](C[C@@H](O)[C@]4(C)[C@H]5C(=O)C[C@@H](c6ccoc6)[C@]5(C)CC(=O)[C@@H]42)[C@@]1(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3O
InChIInChI=1S/C35H46O12/c1-8-16(2)30(42)47-31-33(6)23-12-24(40)34(7)26-21(38)11-20(19-9-10-43-14-19)32(26,5)13-22(39)27(34)35(23,15-44-31)28(41)25(45-17(3)36)29(33)46-18(4)37/h9-10,14,16,20,23-29,31,40-41H,8,11-13,15H2,1-7H3/t16-,20-,23+,24+,25+,26-,27-,28-,29+,31+,32-,33-,34+,35-/m0/s1
InChIKeyPYOXOZWYWKTZHH-URHMHBABSA-N
MW658.74 g/mol
LogP3.11
Rot. Bonds6

About [(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

[(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 (PubChem CID 162946726) has the molecular formula C35H46O12 and a molecular weight of 658.74 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162946726
Molecular FormulaC35H46O12
Molecular Weight658.74 g/mol
Exact Mass658.30
IUPAC Name[(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
SMILESCC[C@H](C)C(=O)O[C@H]1OC[C@]23[C@H](C[C@@H](O)[C@]4(C)[C@H]5C(=O)C[C@@H](c6ccoc6)[C@]5(C)CC(=O)[C@@H]42)[C@@]1(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3O
InChIInChI=1S/C35H46O12/c1-8-16(2)30(42)47-31-33(6)23-12-24(40)34(7)26-21(38)11-20(19-9-10-43-14-19)32(26,5)13-22(39)27(34)35(23,15-44-31)28(41)25(45-17(3)36)29(33)46-18(4)37/h9-10,14,16,20,23-29,31,40-41H,8,11-13,15H2,1-7H3/t16-,20-,23+,24+,25+,26-,27-,28-,29+,31+,32-,33-,34+,35-/m0/s1
InChIKeyPYOXOZWYWKTZHH-URHMHBABSA-N
XLogP3.11
TPSA175.87 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.74
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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

Launch Full Analysis

Related Compounds

[(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
[(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,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,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,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,5S,6S,8R,10R,11S,12R,14R,15R,16S,19R,20R,21S)-20,21-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] 2-methylpropanoate
CID 163189206
[(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
[(1S,4S,5R,6S,8R,12R,15R,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,15-dimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate
CID 163060810
[(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,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] 2-methylpropanoate
CID 10032674
[(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
[4,19,20-triacetyloxy-6-(furan-3-yl)-12,21-dihydroxy-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 162844907
[(1S,2R,4R,5S,6R,8S,10R,11S,12S,14R,15R,16S,19R,20R,21R)-4,19,20-triacetyloxy-6-(furan-3-yl)-12,21-dihydroxy-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 162844908

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@H](C)C(=O)O[C@H]1OC[C@]23[C@H](C[C@@H](O)[C@]4(C)[C@H]5C(=O)C[C@@H](c6ccoc6)[C@]5(C)CC(=O)[C@@H]42)[C@@]1(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3O.
What is the InChIKey of [(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?
The InChIKey is PYOXOZWYWKTZHH-URHMHBABSA-N. The full InChI is InChI=1S/C35H46O12/c1-8-16(2)30(42)47-31-33(6)23-12-24(40)34(7)26-21(38)11-20(19-9-10-43-14-19)32(26,5)13-22(39)27(34)35(23,15-44-31)28(41)25(45-17(3)36)29(33)46-18(4)37/h9-10,14,16,20,23-29,31,40-41H,8,11-13,15H2,1-7H3/t16-,20-,23+,24+,25+,26-,27-,28-,29+,31+,32-,33-,34+,35-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 658.74 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162946726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).