methyl (2Z)-2-[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,11,12,21,25-pentahydroxy-13-(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-5-ylidene]acetate

C43H70O15Si — CID 139249742

IUPACmethyl (2Z)-2-[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,11,12,21,25-pentahydroxy-13-(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-5-ylidene]acetate
SMILESCOC(=O)/C=C1/C[C@H]2C[C@]3(O)O[C@H](C[C@@H](O)CC(=O)O[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C[C@@H]4C/C(=C\C(=O)OC)[C@H](O)[C@@](O)(O4)C(C)(C)/C=C/[C@@H](C1)O2)C[C@H](O)C3(C)C
InChIInChI=1S/C43H70O15Si/c1-25(58-59(11,12)39(2,3)4)33-22-30-18-27(19-36(47)53-10)38(49)43(51,57-30)40(5,6)14-13-29-15-26(17-35(46)52-9)16-32(54-29)24-42(50)41(7,8)34(45)23-31(56-42)20-28(44)21-37(48)55-33/h13-14,17,19,25,28-34,38,44-45,49-51H,15-16,18,20-24H2,1-12H3/b14-13+,26-17+,27-19+/t25-,28-,29+,30+,31-,32+,33-,34+,38+,42+,43-/m1/s1
InChIKeyQBAUBUNVDQEMKZ-MUOZBZEOSA-N
MW855.10 g/mol
LogP4.28
Rot. Bonds5

About methyl (2Z)-2-[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,11,12,21,25-pentahydroxy-13-(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-5-ylidene]acetate

methyl (2Z)-2-[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,11,12,21,25-pentahydroxy-13-(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-5-ylidene]acetate (PubChem CID 139249742) has the molecular formula C43H70O15Si and a molecular weight of 855.10 g/mol. Its IUPAC name is methyl (2Z)-2-[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,11,12,21,25-pentahydroxy-13-(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-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,11,12,21,25-pentahydroxy-13-(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-5-ylidene]acetate
PubChem CID139249742
Molecular FormulaC43H70O15Si
Molecular Weight855.10 g/mol
Exact Mass854.45
IUPAC Namemethyl (2Z)-2-[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,11,12,21,25-pentahydroxy-13-(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-5-ylidene]acetate
SMILESCOC(=O)/C=C1/C[C@H]2C[C@]3(O)O[C@H](C[C@@H](O)CC(=O)O[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C[C@@H]4C/C(=C\C(=O)OC)[C@H](O)[C@@](O)(O4)C(C)(C)/C=C/[C@@H](C1)O2)C[C@H](O)C3(C)C
InChIInChI=1S/C43H70O15Si/c1-25(58-59(11,12)39(2,3)4)33-22-30-18-27(19-36(47)53-10)38(49)43(51,57-30)40(5,6)14-13-29-15-26(17-35(46)52-9)16-32(54-29)24-42(50)41(7,8)34(45)23-31(56-42)20-28(44)21-37(48)55-33/h13-14,17,19,25,28-34,38,44-45,49-51H,15-16,18,20-24H2,1-12H3/b14-13+,26-17+,27-19+/t25-,28-,29+,30+,31-,32+,33-,34+,38+,42+,43-/m1/s1
InChIKeyQBAUBUNVDQEMKZ-MUOZBZEOSA-N
XLogP4.28
TPSA216.97 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.10
LogP ≤ 54.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2Z)-2-[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,11,12,21,25-pentahydroxy-13-(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-5-ylidene]acetate with MolForge

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[(1S,3E,5S,9S,11S,15R,19R,23E,24S)-11-tert-butyl-1,15-dihydroxy-19-[(1R)-1-hydroxyethyl]-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
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(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-Dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl octanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,11,12,21,25-pentahydroxy-13-(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-5-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,11,12,21,25-pentahydroxy-13-(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-5-ylidene]acetate (CID 139249742) is methyl (2Z)-2-[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,11,12,21,25-pentahydroxy-13-(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-5-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,11,12,21,25-pentahydroxy-13-(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-5-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,11,12,21,25-pentahydroxy-13-(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-5-ylidene]acetate is COC(=O)/C=C1/C[C@H]2C[C@]3(O)O[C@H](C[C@@H](O)CC(=O)O[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C[C@@H]4C/C(=C\C(=O)OC)[C@H](O)[C@@](O)(O4)C(C)(C)/C=C/[C@@H](C1)O2)C[C@H](O)C3(C)C.
What is the InChIKey of methyl (2Z)-2-[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,11,12,21,25-pentahydroxy-13-(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-5-ylidene]acetate?
The InChIKey is QBAUBUNVDQEMKZ-MUOZBZEOSA-N. The full InChI is InChI=1S/C43H70O15Si/c1-25(58-59(11,12)39(2,3)4)33-22-30-18-27(19-36(47)53-10)38(49)43(51,57-30)40(5,6)14-13-29-15-26(17-35(46)52-9)16-32(54-29)24-42(50)41(7,8)34(45)23-31(56-42)20-28(44)21-37(48)55-33/h13-14,17,19,25,28-34,38,44-45,49-51H,15-16,18,20-24H2,1-12H3/b14-13+,26-17+,27-19+/t25-,28-,29+,30+,31-,32+,33-,34+,38+,42+,43-/m1/s1.
What are the key properties of methyl (2Z)-2-[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,11,12,21,25-pentahydroxy-13-(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-5-ylidene]acetate?
methyl (2Z)-2-[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,11,12,21,25-pentahydroxy-13-(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-5-ylidene]acetate has a molecular weight of 855.10 g/mol, XLogP of 4.28, 5 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,11,12,21,25-pentahydroxy-13-(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-5-ylidene]acetate is sourced from PubChem (CID 139249742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).