[(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

C52H77O15P — CID 130359951

IUPAC[(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
SMILESC=C1C[C@H]2C[C@H]3C[C@@H](OC(C)=O)C[C@@H](C[C@@H](OP)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/C52H77O15P/c1-9-10-11-12-16-19-47(54)65-50-38(25-48(55)57-7)24-44-30-46(35(3)60-33-59-32-37-17-14-13-15-18-37)64-49(56)31-45(67-68)29-43-28-41(61-36(4)53)27-42(63-43)26-40-23-34(2)22-39(62-40)20-21-51(5,6)52(50,58-8)66-44/h13-15,17-18,20-21,25,35,39-46,50H,2,9-12,16,19,22-24,26-33,68H2,1,3-8H3/b21-20-,38-25+/t35-,39+,40+,41-,42+,43+,44+,45-,46-,50+,52-/m1/s1
InChIKeyOKNWJVVOENUHNL-CTICEGGGSA-N
MW973.15 g/mol
LogP8.90
Rot. Bonds17

About [(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

[(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 (PubChem CID 130359951) has the molecular formula C52H77O15P and a molecular weight of 973.15 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID130359951
Molecular FormulaC52H77O15P
Molecular Weight973.15 g/mol
Exact Mass972.50
IUPAC Name[(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
SMILESC=C1C[C@H]2C[C@H]3C[C@@H](OC(C)=O)C[C@@H](C[C@@H](OP)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/C52H77O15P/c1-9-10-11-12-16-19-47(54)65-50-38(25-48(55)57-7)24-44-30-46(35(3)60-33-59-32-37-17-14-13-15-18-37)64-49(56)31-45(67-68)29-43-28-41(61-36(4)53)27-42(63-43)26-40-23-34(2)22-39(62-40)20-21-51(5,6)52(50,58-8)66-44/h13-15,17-18,20-21,25,35,39-46,50H,2,9-12,16,19,22-24,26-33,68H2,1,3-8H3/b21-20-,38-25+/t35-,39+,40+,41-,42+,43+,44+,45-,46-,50+,52-/m1/s1
InChIKeyOKNWJVVOENUHNL-CTICEGGGSA-N
XLogP8.90
TPSA169.81 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.15
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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,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 with MolForge

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Related Compounds

[(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
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
[(1S,3S,5Z,7R,8Z,11S,12S,13E,15S,17R,21S,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] butanoate
CID 135844176
[(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
(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
[(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
[(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
[(8Z,11S,12S,13E,15S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
CID 122403326
[(5S,7S,11S,12S,15S,17R,21R)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-5-prop-2-enyl-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
CID 123216547
(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,7R,8E,11S,12S,13E,15S,17R,21R,23S)-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-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] octanoate
CID 57327141

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C[C@H]2C[C@H]3C[C@@H](OC(C)=O)C[C@@H](C[C@@H](OP)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,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?
The InChIKey is OKNWJVVOENUHNL-CTICEGGGSA-N. The full InChI is InChI=1S/C52H77O15P/c1-9-10-11-12-16-19-47(54)65-50-38(25-48(55)57-7)24-44-30-46(35(3)60-33-59-32-37-17-14-13-15-18-37)64-49(56)31-45(67-68)29-43-28-41(61-36(4)53)27-42(63-43)26-40-23-34(2)22-39(62-40)20-21-51(5,6)52(50,58-8)66-44/h13-15,17-18,20-21,25,35,39-46,50H,2,9-12,16,19,22-24,26-33,68H2,1,3-8H3/b21-20-,38-25+/t35-,39+,40+,41-,42+,43+,44+,45-,46-,50+,52-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 973.15 g/mol, XLogP of 8.90, 17 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 130359951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).