[(10S)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate;ethane;(4Z,6Z)-1-hydroxy-3-methylideneocta-4,6-dien-2-one;methyl acetate;(3R)-3-(methylamino)-3-phenylpropanoic acid

C46H69NO12 — CID 142144765

IUPAC[(10S)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate;ethane;(4Z,6Z)-1-hydroxy-3-methylideneocta-4,6-dien-2-one;methyl acetate;(3R)-3-(methylamino)-3-phenylpropanoic acid
SMILESC=C(/C=C\C=C/C)C(=O)CO.CC.CC(=O)OC1C(=O)[C@]2(C)C(O)CC3OCC3C2CC2(O)CCC(C)=C1C2(C)C.CN[C@H](CC(=O)O)c1ccccc1.COC(C)=O
InChIInChI=1S/C22H32O6.C10H13NO2.C9H12O2.C3H6O2.C2H6/c1-11-6-7-22(26)9-14-13-10-27-15(13)8-16(24)21(14,5)19(25)18(28-12(2)23)17(11)20(22,3)4;1-11-9(7-10(12)13)8-5-3-2-4-6-8;1-3-4-5-6-8(2)9(11)7-10;1-3(4)5-2;1-2/h13-16,18,24,26H,6-10H2,1-5H3;2-6,9,11H,7H2,1H3,(H,12,13);3-6,10H,2,7H2,1H3;1-2H3;1-2H3/b;;4-3-,6-5-;;/t13?,14?,15?,16?,18?,21-,22?;9-;;;/m01.../s1
InChIKeyXELNFEHVTVAWOA-LNHGZQSWSA-N
MW828.05 g/mol
LogP6.02
Rot. Bonds9

About [(10S)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate;ethane;(4Z,6Z)-1-hydroxy-3-methylideneocta-4,6-dien-2-one;methyl acetate;(3R)-3-(methylamino)-3-phenylpropanoic acid

[(10S)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate;ethane;(4Z,6Z)-1-hydroxy-3-methylideneocta-4,6-dien-2-one;methyl acetate;(3R)-3-(methylamino)-3-phenylpropanoic acid (PubChem CID 142144765) has the molecular formula C46H69NO12 and a molecular weight of 828.05 g/mol. Its IUPAC name is [(10S)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate;ethane;(4Z,6Z)-1-hydroxy-3-methylideneocta-4,6-dien-2-one;methyl acetate;(3R)-3-(methylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name[(10S)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate;ethane;(4Z,6Z)-1-hydroxy-3-methylideneocta-4,6-dien-2-one;methyl acetate;(3R)-3-(methylamino)-3-phenylpropanoic acid
PubChem CID142144765
Molecular FormulaC46H69NO12
Molecular Weight828.05 g/mol
Exact Mass827.48
IUPAC Name[(10S)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate;ethane;(4Z,6Z)-1-hydroxy-3-methylideneocta-4,6-dien-2-one;methyl acetate;(3R)-3-(methylamino)-3-phenylpropanoic acid
SMILESC=C(/C=C\C=C/C)C(=O)CO.CC.CC(=O)OC1C(=O)[C@]2(C)C(O)CC3OCC3C2CC2(O)CCC(C)=C1C2(C)C.CN[C@H](CC(=O)O)c1ccccc1.COC(C)=O
InChIInChI=1S/C22H32O6.C10H13NO2.C9H12O2.C3H6O2.C2H6/c1-11-6-7-22(26)9-14-13-10-27-15(13)8-16(24)21(14,5)19(25)18(28-12(2)23)17(11)20(22,3)4;1-11-9(7-10(12)13)8-5-3-2-4-6-8;1-3-4-5-6-8(2)9(11)7-10;1-3(4)5-2;1-2/h13-16,18,24,26H,6-10H2,1-5H3;2-6,9,11H,7H2,1H3,(H,12,13);3-6,10H,2,7H2,1H3;1-2H3;1-2H3/b;;4-3-,6-5-;;/t13?,14?,15?,16?,18?,21-,22?;9-;;;/m01.../s1
InChIKeyXELNFEHVTVAWOA-LNHGZQSWSA-N
XLogP6.02
TPSA205.99 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.05
LogP ≤ 56.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(10S)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate;ethane;(4Z,6Z)-1-hydroxy-3-methylideneocta-4,6-dien-2-one;methyl acetate;(3R)-3-(methylamino)-3-phenylpropanoic acid with MolForge

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Related Compounds

[(1R,9S,10S,12R)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate
CID 129290014
(7R,10S)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 146420222
acetic acid;[(2R,4S,7S,9R,10R)-12-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;benzamide;3-phenylpropanoic acid
CID 143670503
acetic acid;acetylene;benzamide;benzoic acid;2-bromo-2-methylsulfanylacetic acid;[(1S,3R,4E,8R,11R,14R,16S)-4-ethyl-8,16-dihydroxy-1,5,8-trimethyl-2-oxo-13-oxatricyclo[8.6.0.011,14]hexadec-4-en-3-yl] acetate;3-phenylpropanoic acid
CID 145054732
[(4R,12S,14R)-11-hydroxy-12,16,19,19-tetramethyl-1-[(2S)-oxiran-2-yl]-13-oxo-14-pentacyclo[13.3.1.03,12.04,9.06,8]nonadec-15-enyl] acetate
CID 167092396
[(1S,2S,3R,4R,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10259721
[(1S,4R,7R,9S,10S,12R,15S)-12-fluorooxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 144532166
[(1S,2S,9S,10S,15S)-15-acetyloxy-12-[2-[2-[2-[[(1S,2S,3R,9S,10S,15S)-15-acetyloxy-1,9-dihydroxy-2-[(S)-hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-4,13-dien-12-yl]oxy]-2-oxoethoxy]ethoxy]acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 148720428
[(1R,3S,4S,7R,9S,10S,12R)-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate
CID 126635897
acetaldehyde;benzaldehyde;(3R)-3-benzamido-3-phenylpropanoic acid;ethane;(2R,5R,7S,8S,10R,15S,16S)-7,10,15-trihydroxy-16-methoxy-2-(methoxymethoxy)-8,12-dimethyl-4-oxa-1λ4-thiapentacyclo[9.5.1.01,8.02,5.015,17]heptadec-11-en-9-one
CID 143634335
(1S,4R,9S,12R)-9,12-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 144745728
[(1S,2S,3R,5R,10S,11S,13R,16S)-5,13-diacetyloxy-1,10-dihydroxy-16-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-11,15,18,18-tetramethyl-12-oxo-7-oxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-2-yl] benzoate
CID 143634555

Frequently Asked Questions

What is the IUPAC name of [(10S)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate;ethane;(4Z,6Z)-1-hydroxy-3-methylideneocta-4,6-dien-2-one;methyl acetate;(3R)-3-(methylamino)-3-phenylpropanoic acid?
The IUPAC name of [(10S)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate;ethane;(4Z,6Z)-1-hydroxy-3-methylideneocta-4,6-dien-2-one;methyl acetate;(3R)-3-(methylamino)-3-phenylpropanoic acid (CID 142144765) is [(10S)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate;ethane;(4Z,6Z)-1-hydroxy-3-methylideneocta-4,6-dien-2-one;methyl acetate;(3R)-3-(methylamino)-3-phenylpropanoic acid.
What is the SMILES notation for [(10S)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate;ethane;(4Z,6Z)-1-hydroxy-3-methylideneocta-4,6-dien-2-one;methyl acetate;(3R)-3-(methylamino)-3-phenylpropanoic acid?
The canonical SMILES for [(10S)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate;ethane;(4Z,6Z)-1-hydroxy-3-methylideneocta-4,6-dien-2-one;methyl acetate;(3R)-3-(methylamino)-3-phenylpropanoic acid is C=C(/C=C\C=C/C)C(=O)CO.CC.CC(=O)OC1C(=O)[C@]2(C)C(O)CC3OCC3C2CC2(O)CCC(C)=C1C2(C)C.CN[C@H](CC(=O)O)c1ccccc1.COC(C)=O.
What is the InChIKey of [(10S)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate;ethane;(4Z,6Z)-1-hydroxy-3-methylideneocta-4,6-dien-2-one;methyl acetate;(3R)-3-(methylamino)-3-phenylpropanoic acid?
The InChIKey is XELNFEHVTVAWOA-LNHGZQSWSA-N. The full InChI is InChI=1S/C22H32O6.C10H13NO2.C9H12O2.C3H6O2.C2H6/c1-11-6-7-22(26)9-14-13-10-27-15(13)8-16(24)21(14,5)19(25)18(28-12(2)23)17(11)20(22,3)4;1-11-9(7-10(12)13)8-5-3-2-4-6-8;1-3-4-5-6-8(2)9(11)7-10;1-3(4)5-2;1-2/h13-16,18,24,26H,6-10H2,1-5H3;2-6,9,11H,7H2,1H3,(H,12,13);3-6,10H,2,7H2,1H3;1-2H3;1-2H3/b;;4-3-,6-5-;;/t13?,14?,15?,16?,18?,21-,22?;9-;;;/m01.../s1.
What are the key properties of [(10S)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate;ethane;(4Z,6Z)-1-hydroxy-3-methylideneocta-4,6-dien-2-one;methyl acetate;(3R)-3-(methylamino)-3-phenylpropanoic acid?
[(10S)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate;ethane;(4Z,6Z)-1-hydroxy-3-methylideneocta-4,6-dien-2-one;methyl acetate;(3R)-3-(methylamino)-3-phenylpropanoic acid has a molecular weight of 828.05 g/mol, XLogP of 6.02, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(10S)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate;ethane;(4Z,6Z)-1-hydroxy-3-methylideneocta-4,6-dien-2-one;methyl acetate;(3R)-3-(methylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 142144765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).