[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11-methoxy-13-(2-methoxy-2-oxoethylidene)-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5-methylidene-19-oxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate

C60H84O16 — CID 118281047

IUPAC[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11-methoxy-13-(2-methoxy-2-oxoethylidene)-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5-methylidene-19-oxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
SMILESC=C1C[C@H]2C[C@H]3C[C@@H](OC(C)=O)C[C@@H](C[C@@H](OCc4ccc(OC)cc4)CC(=O)O[C@@H]([C@@H](C)OCOCc4ccccc4)C[C@@H]4C/C(=C\C(=O)OC)[C@H](OC(=O)CCCCCCC)[C@@](OC)(O4)C(C)(C)/C=C\[C@@H](C1)O2)O3
InChIInChI=1S/C60H84O16/c1-10-11-12-13-17-20-55(62)75-58-45(30-56(63)66-8)29-53-35-54(41(3)70-39-68-37-43-18-15-14-16-19-43)74-57(64)36-48(69-38-44-21-23-46(65-7)24-22-44)31-51-33-50(71-42(4)61)34-52(73-51)32-49-28-40(2)27-47(72-49)25-26-59(5,6)60(58,67-9)76-53/h14-16,18-19,21-26,30,41,47-54,58H,2,10-13,17,20,27-29,31-39H2,1,3-9H3/b26-25-,45-30+/t41-,47+,48-,49+,50+,51-,52+,53+,54-,58+,60-/m1/s1
InChIKeyKFNJMPGMMPGSCW-JUSNMIGDSA-N
MW1061.32 g/mol
LogP10.31
Rot. Bonds20

About [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11-methoxy-13-(2-methoxy-2-oxoethylidene)-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5-methylidene-19-oxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate

[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11-methoxy-13-(2-methoxy-2-oxoethylidene)-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5-methylidene-19-oxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate (PubChem CID 118281047) has the molecular formula C60H84O16 and a molecular weight of 1061.32 g/mol. Its IUPAC name is [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11-methoxy-13-(2-methoxy-2-oxoethylidene)-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5-methylidene-19-oxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate.

Molecular Properties

Compound Name[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11-methoxy-13-(2-methoxy-2-oxoethylidene)-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5-methylidene-19-oxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
PubChem CID118281047
Molecular FormulaC60H84O16
Molecular Weight1061.32 g/mol
Exact Mass1060.58
IUPAC Name[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11-methoxy-13-(2-methoxy-2-oxoethylidene)-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5-methylidene-19-oxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
SMILESC=C1C[C@H]2C[C@H]3C[C@@H](OC(C)=O)C[C@@H](C[C@@H](OCc4ccc(OC)cc4)CC(=O)O[C@@H]([C@@H](C)OCOCc4ccccc4)C[C@@H]4C/C(=C\C(=O)OC)[C@H](OC(=O)CCCCCCC)[C@@](OC)(O4)C(C)(C)/C=C\[C@@H](C1)O2)O3
InChIInChI=1S/C60H84O16/c1-10-11-12-13-17-20-55(62)75-58-45(30-56(63)66-8)29-53-35-54(41(3)70-39-68-37-43-18-15-14-16-19-43)74-57(64)36-48(69-38-44-21-23-46(65-7)24-22-44)31-51-33-50(71-42(4)61)34-52(73-51)32-49-28-40(2)27-47(72-49)25-26-59(5,6)60(58,67-9)76-53/h14-16,18-19,21-26,30,41,47-54,58H,2,10-13,17,20,27-29,31-39H2,1,3-9H3/b26-25-,45-30+/t41-,47+,48-,49+,50+,51-,52+,53+,54-,58+,60-/m1/s1
InChIKeyKFNJMPGMMPGSCW-JUSNMIGDSA-N
XLogP10.31
TPSA179.04 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001061.32
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11-methoxy-13-(2-methoxy-2-oxoethylidene)-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5-methylidene-19-oxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate with MolForge

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Related Compounds

[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S,25R)-25-acetyloxy-11-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5-methylidene-19-oxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-21-phosphanyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
CID 130359951
methyl 2-[(1R,3S,7R,11S,15S,17R,21R,23S)-11-methoxy-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5,25-dimethylidene-12,19-dioxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate
CID 123731260
[(1R,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5,25-dimethylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] 6-(dimethylamino)hexanoate
CID 130359914
(3R)-4-[(2R,4S,6S)-6-[[(2S,6R)-6-[3-[(2S,3S,6S)-6-[(2R,3R)-2-hydroxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-3-octanoyloxyoxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-4-triethylsilyloxyoxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid
CID 173033844
(3R)-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-6-[3-[(2S,3S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-3-octanoyloxyoxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]oxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid
CID 123883236
[(1S,3S,5E,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-12-butanoyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 3-methylbutanoate
CID 5384665
[(1S,3S,5Z,8E,11S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate
CID 58890069
[(1S,3S,5E,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate
CID 14078847
[(3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25R)-25-acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate
CID 134839321
[(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-methylidene-5-(2-oxo-2-phenylmethoxyethylidene)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate;[(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-methylidene-5-propylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate;[(1S,3S,7R,8E,11S,12S,13E,15S,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5,19-dimethylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] oct-2-ynoate;carbon dioxide;ethanol
CID 165089604
[(2S,3S,4E)-6-[(2R,3R)-2-hydroxy-3-phenylmethoxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 89316812
[(2S,3S,4E,6S)-6-[(2R)-2-hydroxy-3-phenylmethoxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 58932826

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11-methoxy-13-(2-methoxy-2-oxoethylidene)-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5-methylidene-19-oxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?
The IUPAC name of [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11-methoxy-13-(2-methoxy-2-oxoethylidene)-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5-methylidene-19-oxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate (CID 118281047) is [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11-methoxy-13-(2-methoxy-2-oxoethylidene)-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5-methylidene-19-oxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate.
What is the SMILES notation for [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11-methoxy-13-(2-methoxy-2-oxoethylidene)-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5-methylidene-19-oxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?
The canonical SMILES for [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11-methoxy-13-(2-methoxy-2-oxoethylidene)-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5-methylidene-19-oxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate is C=C1C[C@H]2C[C@H]3C[C@@H](OC(C)=O)C[C@@H](C[C@@H](OCc4ccc(OC)cc4)CC(=O)O[C@@H]([C@@H](C)OCOCc4ccccc4)C[C@@H]4C/C(=C\C(=O)OC)[C@H](OC(=O)CCCCCCC)[C@@](OC)(O4)C(C)(C)/C=C\[C@@H](C1)O2)O3.
What is the InChIKey of [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11-methoxy-13-(2-methoxy-2-oxoethylidene)-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5-methylidene-19-oxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?
The InChIKey is KFNJMPGMMPGSCW-JUSNMIGDSA-N. The full InChI is InChI=1S/C60H84O16/c1-10-11-12-13-17-20-55(62)75-58-45(30-56(63)66-8)29-53-35-54(41(3)70-39-68-37-43-18-15-14-16-19-43)74-57(64)36-48(69-38-44-21-23-46(65-7)24-22-44)31-51-33-50(71-42(4)61)34-52(73-51)32-49-28-40(2)27-47(72-49)25-26-59(5,6)60(58,67-9)76-53/h14-16,18-19,21-26,30,41,47-54,58H,2,10-13,17,20,27-29,31-39H2,1,3-9H3/b26-25-,45-30+/t41-,47+,48-,49+,50+,51-,52+,53+,54-,58+,60-/m1/s1.
What are the key properties of [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11-methoxy-13-(2-methoxy-2-oxoethylidene)-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5-methylidene-19-oxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?
[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11-methoxy-13-(2-methoxy-2-oxoethylidene)-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5-methylidene-19-oxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate has a molecular weight of 1061.32 g/mol, XLogP of 10.31, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11-methoxy-13-(2-methoxy-2-oxoethylidene)-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5-methylidene-19-oxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate is sourced from PubChem (CID 118281047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).