ethane;[(1R,5R,6R,11S,12R)-1,2,5,11,15,15-hexamethyl-6-[(E)-1-(methylamino)but-1-en-2-yl]-8,16-dioxo-7-oxatricyclo[12.4.0.05,10]octadec-9-en-12-yl] acetate

C32H53NO5 — CID 143935396

IUPACethane;[(1R,5R,6R,11S,12R)-1,2,5,11,15,15-hexamethyl-6-[(E)-1-(methylamino)but-1-en-2-yl]-8,16-dioxo-7-oxatricyclo[12.4.0.05,10]octadec-9-en-12-yl] acetate
SMILESCC.CC/C(=C\NC)[C@@H]1OC(=O)C=C2[C@H](C)[C@H](OC(C)=O)CC3C(C)(C)C(=O)CC[C@]3(C)C(C)CC[C@]21C
InChIInChI=1S/C30H47NO5.C2H6/c1-10-21(17-31-9)27-30(8)13-11-18(2)29(7)14-12-25(33)28(5,6)24(29)16-23(35-20(4)32)19(3)22(30)15-26(34)36-27;1-2/h15,17-19,23-24,27,31H,10-14,16H2,1-9H3;1-2H3/b21-17+;/t18?,19-,23+,24?,27-,29+,30+;/m0./s1
InChIKeyHJFJPUUWTRODFA-ATZUTUMCSA-N
MW531.78 g/mol
LogP6.78
Rot. Bonds4

About ethane;[(1R,5R,6R,11S,12R)-1,2,5,11,15,15-hexamethyl-6-[(E)-1-(methylamino)but-1-en-2-yl]-8,16-dioxo-7-oxatricyclo[12.4.0.05,10]octadec-9-en-12-yl] acetate

ethane;[(1R,5R,6R,11S,12R)-1,2,5,11,15,15-hexamethyl-6-[(E)-1-(methylamino)but-1-en-2-yl]-8,16-dioxo-7-oxatricyclo[12.4.0.05,10]octadec-9-en-12-yl] acetate (PubChem CID 143935396) has the molecular formula C32H53NO5 and a molecular weight of 531.78 g/mol. Its IUPAC name is ethane;[(1R,5R,6R,11S,12R)-1,2,5,11,15,15-hexamethyl-6-[(E)-1-(methylamino)but-1-en-2-yl]-8,16-dioxo-7-oxatricyclo[12.4.0.05,10]octadec-9-en-12-yl] acetate.

Molecular Properties

Compound Nameethane;[(1R,5R,6R,11S,12R)-1,2,5,11,15,15-hexamethyl-6-[(E)-1-(methylamino)but-1-en-2-yl]-8,16-dioxo-7-oxatricyclo[12.4.0.05,10]octadec-9-en-12-yl] acetate
PubChem CID143935396
Molecular FormulaC32H53NO5
Molecular Weight531.78 g/mol
Exact Mass531.39
IUPAC Nameethane;[(1R,5R,6R,11S,12R)-1,2,5,11,15,15-hexamethyl-6-[(E)-1-(methylamino)but-1-en-2-yl]-8,16-dioxo-7-oxatricyclo[12.4.0.05,10]octadec-9-en-12-yl] acetate
SMILESCC.CC/C(=C\NC)[C@@H]1OC(=O)C=C2[C@H](C)[C@H](OC(C)=O)CC3C(C)(C)C(=O)CC[C@]3(C)C(C)CC[C@]21C
InChIInChI=1S/C30H47NO5.C2H6/c1-10-21(17-31-9)27-30(8)13-11-18(2)29(7)14-12-25(33)28(5,6)24(29)16-23(35-20(4)32)19(3)22(30)15-26(34)36-27;1-2/h15,17-19,23-24,27,31H,10-14,16H2,1-9H3;1-2H3/b21-17+;/t18?,19-,23+,24?,27-,29+,30+;/m0./s1
InChIKeyHJFJPUUWTRODFA-ATZUTUMCSA-N
XLogP6.78
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.78
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethane;[(1R,5R,6R,11S,12R)-1,2,5,11,15,15-hexamethyl-6-[(E)-1-(methylamino)but-1-en-2-yl]-8,16-dioxo-7-oxatricyclo[12.4.0.05,10]octadec-9-en-12-yl] acetate with MolForge

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Related Compounds

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[1-(4,5-dihydro-1,3-oxazol-4-yl)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,9,10,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromen-5-yl] acetate
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6-(4,4,6b,11b-tetramethyl-3-oxo-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[a]fluoren-9-yl)-2-methylhept-2-enoic acid
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[(4R,5R,8R,9R,10R,12R,13R,14R,15S)-12-acetyloxy-15-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-4-yl]methyl acetate
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[(5bR,11aR,13S,13aS)-1-hydroxy-5b,8,8,11a,13a-pentamethyl-9-oxo-3,5,5a,6,7,7a,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
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[(4S,5aS,5bR,7aS,11aS,11bR,13R,13aR,13bS)-13-acetyloxy-5b,8,8,11a,13a-pentamethyl-2-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-4H-phenanthro[1,2-g][1]benzofuran-4-yl] acetate
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[(8R,9R,10S,11R,13S,14S,17S)-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
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[(1R,2R,4S,9R,10S,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
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Frequently Asked Questions

What is the IUPAC name of ethane;[(1R,5R,6R,11S,12R)-1,2,5,11,15,15-hexamethyl-6-[(E)-1-(methylamino)but-1-en-2-yl]-8,16-dioxo-7-oxatricyclo[12.4.0.05,10]octadec-9-en-12-yl] acetate?
The IUPAC name of ethane;[(1R,5R,6R,11S,12R)-1,2,5,11,15,15-hexamethyl-6-[(E)-1-(methylamino)but-1-en-2-yl]-8,16-dioxo-7-oxatricyclo[12.4.0.05,10]octadec-9-en-12-yl] acetate (CID 143935396) is ethane;[(1R,5R,6R,11S,12R)-1,2,5,11,15,15-hexamethyl-6-[(E)-1-(methylamino)but-1-en-2-yl]-8,16-dioxo-7-oxatricyclo[12.4.0.05,10]octadec-9-en-12-yl] acetate.
What is the SMILES notation for ethane;[(1R,5R,6R,11S,12R)-1,2,5,11,15,15-hexamethyl-6-[(E)-1-(methylamino)but-1-en-2-yl]-8,16-dioxo-7-oxatricyclo[12.4.0.05,10]octadec-9-en-12-yl] acetate?
The canonical SMILES for ethane;[(1R,5R,6R,11S,12R)-1,2,5,11,15,15-hexamethyl-6-[(E)-1-(methylamino)but-1-en-2-yl]-8,16-dioxo-7-oxatricyclo[12.4.0.05,10]octadec-9-en-12-yl] acetate is CC.CC/C(=C\NC)[C@@H]1OC(=O)C=C2[C@H](C)[C@H](OC(C)=O)CC3C(C)(C)C(=O)CC[C@]3(C)C(C)CC[C@]21C.
What is the InChIKey of ethane;[(1R,5R,6R,11S,12R)-1,2,5,11,15,15-hexamethyl-6-[(E)-1-(methylamino)but-1-en-2-yl]-8,16-dioxo-7-oxatricyclo[12.4.0.05,10]octadec-9-en-12-yl] acetate?
The InChIKey is HJFJPUUWTRODFA-ATZUTUMCSA-N. The full InChI is InChI=1S/C30H47NO5.C2H6/c1-10-21(17-31-9)27-30(8)13-11-18(2)29(7)14-12-25(33)28(5,6)24(29)16-23(35-20(4)32)19(3)22(30)15-26(34)36-27;1-2/h15,17-19,23-24,27,31H,10-14,16H2,1-9H3;1-2H3/b21-17+;/t18?,19-,23+,24?,27-,29+,30+;/m0./s1.
What are the key properties of ethane;[(1R,5R,6R,11S,12R)-1,2,5,11,15,15-hexamethyl-6-[(E)-1-(methylamino)but-1-en-2-yl]-8,16-dioxo-7-oxatricyclo[12.4.0.05,10]octadec-9-en-12-yl] acetate?
ethane;[(1R,5R,6R,11S,12R)-1,2,5,11,15,15-hexamethyl-6-[(E)-1-(methylamino)but-1-en-2-yl]-8,16-dioxo-7-oxatricyclo[12.4.0.05,10]octadec-9-en-12-yl] acetate has a molecular weight of 531.78 g/mol, XLogP of 6.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(1R,5R,6R,11S,12R)-1,2,5,11,15,15-hexamethyl-6-[(E)-1-(methylamino)but-1-en-2-yl]-8,16-dioxo-7-oxatricyclo[12.4.0.05,10]octadec-9-en-12-yl] acetate is sourced from PubChem (CID 143935396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).