[(1R,2R,5R,6R,9R,10R,13S,15R)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate

C28H44O5 — CID 58114872

IUPAC[(1R,2R,5R,6R,9R,10R,13S,15R)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@@]34OC(=O)[C@]2(C1)O4
InChIInChI=1S/C28H44O5/c1-17(2)8-7-9-18(3)21-10-11-22-25(21,5)14-13-23-26(6)15-12-20(31-19(4)29)16-27(26)24(30)32-28(22,23)33-27/h17-18,20-23H,7-16H2,1-6H3/t18-,20+,21-,22-,23-,25-,26-,27+,28+/m1/s1
InChIKeyYOZQLCQOEYKKNP-CLBGIHHBSA-N
MW460.66 g/mol
LogP6.04
Rot. Bonds6

About [(1R,2R,5R,6R,9R,10R,13S,15R)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate

[(1R,2R,5R,6R,9R,10R,13S,15R)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate (PubChem CID 58114872) has the molecular formula C28H44O5 and a molecular weight of 460.66 g/mol. Its IUPAC name is [(1R,2R,5R,6R,9R,10R,13S,15R)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,5R,6R,9R,10R,13S,15R)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate
PubChem CID58114872
Molecular FormulaC28H44O5
Molecular Weight460.66 g/mol
Exact Mass460.32
IUPAC Name[(1R,2R,5R,6R,9R,10R,13S,15R)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@@]34OC(=O)[C@]2(C1)O4
InChIInChI=1S/C28H44O5/c1-17(2)8-7-9-18(3)21-10-11-22-25(21,5)14-13-23-26(6)15-12-20(31-19(4)29)16-27(26)24(30)32-28(22,23)33-27/h17-18,20-23H,7-16H2,1-6H3/t18-,20+,21-,22-,23-,25-,26-,27+,28+/m1/s1
InChIKeyYOZQLCQOEYKKNP-CLBGIHHBSA-N
XLogP6.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,2R,5R,6R,9R,10R,13S,15R)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate with MolForge

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Related Compounds

[(1R,5S,6R,10R,13S,15R)-6,10-dimethyl-5-(5-methylhexyl)-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate
CID 67819609
[(1R,3S,4R,6S,8S,11R,12R,15R,16R,19R)-11,15-dimethyl-16-[(2R)-6-methylheptan-2-yl]-2,5-dioxahexacyclo[10.7.0.01,3.04,6.06,11.015,19]nonadecan-8-yl] acetate
CID 102469208
[(3S,5R,6R,9S,10R,13R,14R,17R)-6-acetyloxy-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 15024158
[(3S,5R,8S,9S,10R,13R,14S,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 9496825
[(3S,5R,8R,9R,10R,13R,14R,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11944566
[(1R,2R,5R,7R,9S,11R,12S,15S,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125032120
[2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 541303
[(2R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 54387349
[(1S,2R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 10939191
[(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 10160744
[(3S,5R,8R,9R,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11890430
[(1R,7R,9R,12R,13S,16R,17S,20S)-1,7-bis(hydroxyiminomethyl)-12,16-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3,5-dioxo-4-phenyl-2,4,6-triazapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl] acetate
CID 125124526

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R,6R,9R,10R,13S,15R)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate?
The IUPAC name of [(1R,2R,5R,6R,9R,10R,13S,15R)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate (CID 58114872) is [(1R,2R,5R,6R,9R,10R,13S,15R)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate.
What is the SMILES notation for [(1R,2R,5R,6R,9R,10R,13S,15R)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate?
The canonical SMILES for [(1R,2R,5R,6R,9R,10R,13S,15R)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@@]34OC(=O)[C@]2(C1)O4.
What is the InChIKey of [(1R,2R,5R,6R,9R,10R,13S,15R)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate?
The InChIKey is YOZQLCQOEYKKNP-CLBGIHHBSA-N. The full InChI is InChI=1S/C28H44O5/c1-17(2)8-7-9-18(3)21-10-11-22-25(21,5)14-13-23-26(6)15-12-20(31-19(4)29)16-27(26)24(30)32-28(22,23)33-27/h17-18,20-23H,7-16H2,1-6H3/t18-,20+,21-,22-,23-,25-,26-,27+,28+/m1/s1.
What are the key properties of [(1R,2R,5R,6R,9R,10R,13S,15R)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate?
[(1R,2R,5R,6R,9R,10R,13S,15R)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate has a molecular weight of 460.66 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R,6R,9R,10R,13S,15R)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate is sourced from PubChem (CID 58114872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).