[(1S,2S,3R,4S,9R,10R,13R,16R,19R)-3-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate

C26H38O8 — CID 22832373

IUPAC[(1S,2S,3R,4S,9R,10R,13R,16R,19R)-3-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate
SMILESCCCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]2CC[C@H]3C(=O)O[C@H]4OC(O)[C@@]12[C@H]43
InChIInChI=1S/C26H38O8/c1-6-8-16(28)32-20-18(31-13(2)27)19-24(3,4)11-7-12-25(19,5)15-10-9-14-17-22(33-21(14)29)34-23(30)26(15,17)20/h14-15,17-20,22-23,30H,6-12H2,1-5H3/t14-,15-,17+,18-,19+,20-,22+,23?,25-,26+/m1/s1
InChIKeyXMYXVLQEZYXOCY-ZAUYXDBESA-N
MW478.58 g/mol
LogP3.34
Rot. Bonds4

About [(1S,2S,3R,4S,9R,10R,13R,16R,19R)-3-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate

[(1S,2S,3R,4S,9R,10R,13R,16R,19R)-3-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate (PubChem CID 22832373) has the molecular formula C26H38O8 and a molecular weight of 478.58 g/mol. Its IUPAC name is [(1S,2S,3R,4S,9R,10R,13R,16R,19R)-3-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,9R,10R,13R,16R,19R)-3-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate
PubChem CID22832373
Molecular FormulaC26H38O8
Molecular Weight478.58 g/mol
Exact Mass478.26
IUPAC Name[(1S,2S,3R,4S,9R,10R,13R,16R,19R)-3-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate
SMILESCCCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]2CC[C@H]3C(=O)O[C@H]4OC(O)[C@@]12[C@H]43
InChIInChI=1S/C26H38O8/c1-6-8-16(28)32-20-18(31-13(2)27)19-24(3,4)11-7-12-25(19,5)15-10-9-14-17-22(33-21(14)29)34-23(30)26(15,17)20/h14-15,17-20,22-23,30H,6-12H2,1-5H3/t14-,15-,17+,18-,19+,20-,22+,23?,25-,26+/m1/s1
InChIKeyXMYXVLQEZYXOCY-ZAUYXDBESA-N
XLogP3.34
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4S,9R,10R,13R,16R,19R)-3-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate with MolForge

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Related Compounds

[(1S,2S,3R,9R,13R,16R,18R,19R)-3,18-dihydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate
CID 22832358
[(1S,4S,9S,10R,13S,18R,19R)-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-18-yl] acetate
CID 101156195
[(1S,4S,9S,10R,13R,16R,18R,19R)-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-18-yl] acetate
CID 162926171
methyl (1R,2S,3R,4S,9R,10R,13R,14R)-2-acetyloxy-3-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate
CID 15818338
[(1S,9R,13R,18R,19R)-9-formyl-5,5-dimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-18-yl] acetate
CID 163109278
(1S,4S,9S,10R,13S,18R,19R)-18-methoxy-5,5,9-trimethyl-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-14-one
CID 101156196
[(2S,4R,8R,9S,10R)-10-[(1R,3aS,7aR)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-acetyloxy-8-hydroxy-5,5-dimethyl-7-oxo-3,6-dioxatricyclo[6.3.0.04,11]undecan-9-yl] acetate
CID 102457426
(1R,2R,5S,7R,8R,9S,10S,11R)-7,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one
CID 6410789
[(1R,2S,5S,8R,9R,10S,11R,15S,18R)-9,10,16,18-tetrahydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 11133622
[(1R,2'R,4'S,5S,6S,9R,12R)-4'-acetyloxy-2'-formyl-1',1'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-12-yl] pentanoate
CID 71716718
[9-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-4b,8,8-trimethyl-10-oxo-2,3,4,4a,5,6,7,8a,9,10a-decahydro-1H-phenanthren-4-yl] acetate
CID 75576945
[(4S,6aR,8R)-6-acetyloxy-3a,8-dihydroxy-9-methyl-2-oxo-3,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-4-yl] butanoate
CID 145436111

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,9R,10R,13R,16R,19R)-3-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate?
The IUPAC name of [(1S,2S,3R,4S,9R,10R,13R,16R,19R)-3-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate (CID 22832373) is [(1S,2S,3R,4S,9R,10R,13R,16R,19R)-3-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate.
What is the SMILES notation for [(1S,2S,3R,4S,9R,10R,13R,16R,19R)-3-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate?
The canonical SMILES for [(1S,2S,3R,4S,9R,10R,13R,16R,19R)-3-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate is CCCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]2CC[C@H]3C(=O)O[C@H]4OC(O)[C@@]12[C@H]43.
What is the InChIKey of [(1S,2S,3R,4S,9R,10R,13R,16R,19R)-3-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate?
The InChIKey is XMYXVLQEZYXOCY-ZAUYXDBESA-N. The full InChI is InChI=1S/C26H38O8/c1-6-8-16(28)32-20-18(31-13(2)27)19-24(3,4)11-7-12-25(19,5)15-10-9-14-17-22(33-21(14)29)34-23(30)26(15,17)20/h14-15,17-20,22-23,30H,6-12H2,1-5H3/t14-,15-,17+,18-,19+,20-,22+,23?,25-,26+/m1/s1.
What are the key properties of [(1S,2S,3R,4S,9R,10R,13R,16R,19R)-3-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate?
[(1S,2S,3R,4S,9R,10R,13R,16R,19R)-3-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate has a molecular weight of 478.58 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,9R,10R,13R,16R,19R)-3-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate is sourced from PubChem (CID 22832373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).