(1S,3S,5S,7R,8E,11S,15S,17R,21R,23S,25S)-1,11-dimethoxy-25-[(4-methoxyphenyl)methoxy]-17-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-10,10,26,26-tetramethyl-5,21-bis(triethylsilyloxy)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione

C61H98O14Si2 — CID 11062153

IUPAC(1S,3S,5S,7R,8E,11S,15S,17R,21R,23S,25S)-1,11-dimethoxy-25-[(4-methoxyphenyl)methoxy]-17-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-10,10,26,26-tetramethyl-5,21-bis(triethylsilyloxy)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione
SMILESCC[Si](CC)(CC)O[C@H]1CC(=O)O[C@@H]([C@@H](C)OCc2ccc(OC)cc2)C[C@@H]2CCC(=O)[C@@](OC)(O2)C(C)(C)/C=C/[C@H]2C[C@@H](O[Si](CC)(CC)CC)C[C@@H](C[C@]3(OC)O[C@H](C1)C[C@H](OCc1ccc(OC)cc1)C3(C)C)O2
InChIInChI=1S/C61H98O14Si2/c1-16-76(17-2,18-3)74-51-34-48-32-33-58(8,9)61(67-15)55(62)31-30-49(73-61)37-54(43(7)68-41-44-22-26-46(64-12)27-23-44)71-57(63)39-52(75-77(19-4,20-5)21-6)35-50-38-56(69-42-45-24-28-47(65-13)29-25-45)59(10,11)60(66-14,72-50)40-53(36-51)70-48/h22-29,32-33,43,48-54,56H,16-21,30-31,34-42H2,1-15H3/b33-32+/t43-,48+,49+,50-,51-,52-,53+,54-,56+,60+,61-/m1/s1
InChIKeyAVUOTJZDLPLMCU-SYKPPVHOSA-N
MW1111.61 g/mol
LogP12.84
Rot. Bonds21

About (1S,3S,5S,7R,8E,11S,15S,17R,21R,23S,25S)-1,11-dimethoxy-25-[(4-methoxyphenyl)methoxy]-17-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-10,10,26,26-tetramethyl-5,21-bis(triethylsilyloxy)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione

(1S,3S,5S,7R,8E,11S,15S,17R,21R,23S,25S)-1,11-dimethoxy-25-[(4-methoxyphenyl)methoxy]-17-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-10,10,26,26-tetramethyl-5,21-bis(triethylsilyloxy)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione (PubChem CID 11062153) has the molecular formula C61H98O14Si2 and a molecular weight of 1111.61 g/mol. Its IUPAC name is (1S,3S,5S,7R,8E,11S,15S,17R,21R,23S,25S)-1,11-dimethoxy-25-[(4-methoxyphenyl)methoxy]-17-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-10,10,26,26-tetramethyl-5,21-bis(triethylsilyloxy)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione.

Molecular Properties

Compound Name(1S,3S,5S,7R,8E,11S,15S,17R,21R,23S,25S)-1,11-dimethoxy-25-[(4-methoxyphenyl)methoxy]-17-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-10,10,26,26-tetramethyl-5,21-bis(triethylsilyloxy)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione
PubChem CID11062153
Molecular FormulaC61H98O14Si2
Molecular Weight1111.61 g/mol
Exact Mass1110.65
IUPAC Name(1S,3S,5S,7R,8E,11S,15S,17R,21R,23S,25S)-1,11-dimethoxy-25-[(4-methoxyphenyl)methoxy]-17-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-10,10,26,26-tetramethyl-5,21-bis(triethylsilyloxy)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione
SMILESCC[Si](CC)(CC)O[C@H]1CC(=O)O[C@@H]([C@@H](C)OCc2ccc(OC)cc2)C[C@@H]2CCC(=O)[C@@](OC)(O2)C(C)(C)/C=C/[C@H]2C[C@@H](O[Si](CC)(CC)CC)C[C@@H](C[C@]3(OC)O[C@H](C1)C[C@H](OCc1ccc(OC)cc1)C3(C)C)O2
InChIInChI=1S/C61H98O14Si2/c1-16-76(17-2,18-3)74-51-34-48-32-33-58(8,9)61(67-15)55(62)31-30-49(73-61)37-54(43(7)68-41-44-22-26-46(64-12)27-23-44)71-57(63)39-52(75-77(19-4,20-5)21-6)35-50-38-56(69-42-45-24-28-47(65-13)29-25-45)59(10,11)60(66-14,72-50)40-53(36-51)70-48/h22-29,32-33,43,48-54,56H,16-21,30-31,34-42H2,1-15H3/b33-32+/t43-,48+,49+,50-,51-,52-,53+,54-,56+,60+,61-/m1/s1
InChIKeyAVUOTJZDLPLMCU-SYKPPVHOSA-N
XLogP12.84
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.61
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (1S,3S,5S,7R,8E,11S,15S,17R,21R,23S,25S)-1,11-dimethoxy-25-[(4-methoxyphenyl)methoxy]-17-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-10,10,26,26-tetramethyl-5,21-bis(triethylsilyloxy)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione with MolForge

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Related Compounds

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CID 123731260
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CID 139249809
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CID 118281047
(8E)-17-(aminomethyl)-11-methoxy-10,10-dimethyl-5,25-dimethylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione
CID 143880232
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CID 10928966
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[(1S,3S,5Z,7R,8E,13Z,15S,17R,21R,23R,25S)-21-hydroxy-17-[(1R)-1-hydroxyethyl]-1-methoxy-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]nonacosa-8,11-dien-25-yl] 2,2-dimethylpropanoate
CID 122397740
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CID 44559900
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CID 70442191
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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S,7R,8E,11S,15S,17R,21R,23S,25S)-1,11-dimethoxy-25-[(4-methoxyphenyl)methoxy]-17-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-10,10,26,26-tetramethyl-5,21-bis(triethylsilyloxy)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione?
The IUPAC name of (1S,3S,5S,7R,8E,11S,15S,17R,21R,23S,25S)-1,11-dimethoxy-25-[(4-methoxyphenyl)methoxy]-17-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-10,10,26,26-tetramethyl-5,21-bis(triethylsilyloxy)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione (CID 11062153) is (1S,3S,5S,7R,8E,11S,15S,17R,21R,23S,25S)-1,11-dimethoxy-25-[(4-methoxyphenyl)methoxy]-17-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-10,10,26,26-tetramethyl-5,21-bis(triethylsilyloxy)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione.
What is the SMILES notation for (1S,3S,5S,7R,8E,11S,15S,17R,21R,23S,25S)-1,11-dimethoxy-25-[(4-methoxyphenyl)methoxy]-17-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-10,10,26,26-tetramethyl-5,21-bis(triethylsilyloxy)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione?
The canonical SMILES for (1S,3S,5S,7R,8E,11S,15S,17R,21R,23S,25S)-1,11-dimethoxy-25-[(4-methoxyphenyl)methoxy]-17-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-10,10,26,26-tetramethyl-5,21-bis(triethylsilyloxy)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione is CC[Si](CC)(CC)O[C@H]1CC(=O)O[C@@H]([C@@H](C)OCc2ccc(OC)cc2)C[C@@H]2CCC(=O)[C@@](OC)(O2)C(C)(C)/C=C/[C@H]2C[C@@H](O[Si](CC)(CC)CC)C[C@@H](C[C@]3(OC)O[C@H](C1)C[C@H](OCc1ccc(OC)cc1)C3(C)C)O2.
What is the InChIKey of (1S,3S,5S,7R,8E,11S,15S,17R,21R,23S,25S)-1,11-dimethoxy-25-[(4-methoxyphenyl)methoxy]-17-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-10,10,26,26-tetramethyl-5,21-bis(triethylsilyloxy)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione?
The InChIKey is AVUOTJZDLPLMCU-SYKPPVHOSA-N. The full InChI is InChI=1S/C61H98O14Si2/c1-16-76(17-2,18-3)74-51-34-48-32-33-58(8,9)61(67-15)55(62)31-30-49(73-61)37-54(43(7)68-41-44-22-26-46(64-12)27-23-44)71-57(63)39-52(75-77(19-4,20-5)21-6)35-50-38-56(69-42-45-24-28-47(65-13)29-25-45)59(10,11)60(66-14,72-50)40-53(36-51)70-48/h22-29,32-33,43,48-54,56H,16-21,30-31,34-42H2,1-15H3/b33-32+/t43-,48+,49+,50-,51-,52-,53+,54-,56+,60+,61-/m1/s1.
What are the key properties of (1S,3S,5S,7R,8E,11S,15S,17R,21R,23S,25S)-1,11-dimethoxy-25-[(4-methoxyphenyl)methoxy]-17-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-10,10,26,26-tetramethyl-5,21-bis(triethylsilyloxy)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione?
(1S,3S,5S,7R,8E,11S,15S,17R,21R,23S,25S)-1,11-dimethoxy-25-[(4-methoxyphenyl)methoxy]-17-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-10,10,26,26-tetramethyl-5,21-bis(triethylsilyloxy)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione has a molecular weight of 1111.61 g/mol, XLogP of 12.84, 21 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S,7R,8E,11S,15S,17R,21R,23S,25S)-1,11-dimethoxy-25-[(4-methoxyphenyl)methoxy]-17-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-10,10,26,26-tetramethyl-5,21-bis(triethylsilyloxy)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione is sourced from PubChem (CID 11062153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).