[(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

C32H40O11 — CID 162875125

IUPAC[(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
SMILESCC(=O)O[C@@H]1OC[C@@]23C4C(=O)[C@H](OC(C)=O)[C@]5(C)C(=CC[C@H]5c5ccoc5)[C@]4(C)[C@H](O)C[C@H]2[C@]1(C)[C@H](OC(C)=O)C[C@@H]3O
InChIInChI=1S/C32H40O11/c1-15(33)41-24-12-23(37)32-14-40-28(43-17(3)35)31(24,6)21(32)11-22(36)30(5)20-8-7-19(18-9-10-39-13-18)29(20,4)27(42-16(2)34)25(38)26(30)32/h8-10,13,19,21-24,26-28,36-37H,7,11-12,14H2,1-6H3/t19-,21-,22+,23-,24+,26?,27-,28-,29-,30+,31+,32+/m0/s1
InChIKeyYQSXXKRVYCLMRM-WLJVIHRBSA-N
MW600.66 g/mol
LogP2.83
Rot. Bonds4

About [(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

[(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 (PubChem CID 162875125) has the molecular formula C32H40O11 and a molecular weight of 600.66 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162875125
Molecular FormulaC32H40O11
Molecular Weight600.66 g/mol
Exact Mass600.26
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1OC[C@@]23C4C(=O)[C@H](OC(C)=O)[C@]5(C)C(=CC[C@H]5c5ccoc5)[C@]4(C)[C@H](O)C[C@H]2[C@]1(C)[C@H](OC(C)=O)C[C@@H]3O
InChIInChI=1S/C32H40O11/c1-15(33)41-24-12-23(37)32-14-40-28(43-17(3)35)31(24,6)21(32)11-22(36)30(5)20-8-7-19(18-9-10-39-13-18)29(20,4)27(42-16(2)34)25(38)26(30)32/h8-10,13,19,21-24,26-28,36-37H,7,11-12,14H2,1-6H3/t19-,21-,22+,23-,24+,26?,27-,28-,29-,30+,31+,32+/m0/s1
InChIKeyYQSXXKRVYCLMRM-WLJVIHRBSA-N
XLogP2.83
TPSA158.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.66
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[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,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
[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 5352038
[(1S,2R,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] butanoate
CID 54581007
[(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,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21S)-4-acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-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 124761731
[(1S,2R,4R,5S,6S,8R,10R,11R,12R,14R,15R,16R,19S,21S)-4-acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-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 162960253
[(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21R)-4,16,19,21-tetraacetyloxy-6-(furan-3-yl)-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-12-yl] acetate
CID 10032650
[(1S,2S,4R,5R,6S,8R,10S,11R,12S,14R,15R,16R,19R,21R)-4-acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-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 162960257
[(4R,5R,6S,8R,10R,11S,12R,15R,16R,19S,21R)-4-acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-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 163187372
[(1S,2R,4R,5R,6S,8R,10S,11S,12S,14R,15R,16R,19S,21R)-4-acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-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 162960259
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1OC[C@@]23C4C(=O)[C@H](OC(C)=O)[C@]5(C)C(=CC[C@H]5c5ccoc5)[C@]4(C)[C@H](O)C[C@H]2[C@]1(C)[C@H](OC(C)=O)C[C@@H]3O.
What is the InChIKey of [(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?
The InChIKey is YQSXXKRVYCLMRM-WLJVIHRBSA-N. The full InChI is InChI=1S/C32H40O11/c1-15(33)41-24-12-23(37)32-14-40-28(43-17(3)35)31(24,6)21(32)11-22(36)30(5)20-8-7-19(18-9-10-39-13-18)29(20,4)27(42-16(2)34)25(38)26(30)32/h8-10,13,19,21-24,26-28,36-37H,7,11-12,14H2,1-6H3/t19-,21-,22+,23-,24+,26?,27-,28-,29-,30+,31+,32+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 600.66 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162875125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).