(1R,3S,5Z,8R,9S,11R,12S,14S,16R,18R,20S,21R,23S)-9-[(Z)-3-[(1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7,7-bis(ethylsulfanyl)-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-8-yl]prop-2-enyl]-20-[tert-butyl(diphenyl)silyl]oxy-12,16,18-trimethyl-21-(2-trityloxyethyl)-2,10,15,22-tetraoxatetracyclo[12.10.0.03,11.016,23]tetracos-5-en-8-ol

C109H150O13S2Si3 — CID 10920420

IUPAC(1R,3S,5Z,8R,9S,11R,12S,14S,16R,18R,20S,21R,23S)-9-[(Z)-3-[(1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7,7-bis(ethylsulfanyl)-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-8-yl]prop-2-enyl]-20-[tert-butyl(diphenyl)silyl]oxy-12,16,18-trimethyl-21-(2-trityloxyethyl)-2,10,15,22-tetraoxatetracyclo[12.10.0.03,11.016,23]tetracos-5-en-8-ol
SMILESCCSC1(SCC)CCC[C@H]2O[C@H]3C[C@H]4O[C@H](CCCO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]4O[C@@H]3C[C@]2(C)O[C@@H]1/C=C\C[C@@H]1O[C@H]2[C@H](C/C=C\C[C@H]1O)O[C@@H]1C[C@@H]3O[C@H](CCOC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@@H](C)C[C@@]3(C)O[C@H]1C[C@@H]2C
InChIInChI=1S/C109H150O13S2Si3/c1-18-123-108(124-19-2)67-44-65-98-107(15,76-97-91(116-98)73-95-102(118-97)96(121-125(16,17)103(5,6)7)72-82(113-95)52-45-68-112-126(104(8,9)10,83-53-33-23-34-54-83)84-55-35-24-36-56-84)120-99(108)64-43-63-88-87(110)61-41-42-62-90-101(117-88)78(4)71-93-92(114-90)74-100-106(14,119-93)75-77(3)70-94(122-127(105(11,12)13,85-57-37-25-38-58-85)86-59-39-26-40-60-86)89(115-100)66-69-111-109(79-46-27-20-28-47-79,80-48-29-21-30-49-80)81-50-31-22-32-51-81/h20-43,46-51,53-60,64,77-78,82,87-102,110H,18-19,44-45,52,61-63,65-76H2,1-17H3/b42-41-,64-43-/t77-,78+,82-,87-,88+,89-,90+,91+,92-,93+,94+,95-,96+,97-,98-,99-,100+,101-,102-,106-,107+/m1/s1
InChIKeyRVGHYVUBADUONB-ZGCNUODVSA-N
MW1816.78 g/mol
LogP22.02
Rot. Bonds27

About (1R,3S,5Z,8R,9S,11R,12S,14S,16R,18R,20S,21R,23S)-9-[(Z)-3-[(1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7,7-bis(ethylsulfanyl)-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-8-yl]prop-2-enyl]-20-[tert-butyl(diphenyl)silyl]oxy-12,16,18-trimethyl-21-(2-trityloxyethyl)-2,10,15,22-tetraoxatetracyclo[12.10.0.03,11.016,23]tetracos-5-en-8-ol

(1R,3S,5Z,8R,9S,11R,12S,14S,16R,18R,20S,21R,23S)-9-[(Z)-3-[(1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7,7-bis(ethylsulfanyl)-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-8-yl]prop-2-enyl]-20-[tert-butyl(diphenyl)silyl]oxy-12,16,18-trimethyl-21-(2-trityloxyethyl)-2,10,15,22-tetraoxatetracyclo[12.10.0.03,11.016,23]tetracos-5-en-8-ol (PubChem CID 10920420) has the molecular formula C109H150O13S2Si3 and a molecular weight of 1816.78 g/mol. Its IUPAC name is (1R,3S,5Z,8R,9S,11R,12S,14S,16R,18R,20S,21R,23S)-9-[(Z)-3-[(1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7,7-bis(ethylsulfanyl)-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-8-yl]prop-2-enyl]-20-[tert-butyl(diphenyl)silyl]oxy-12,16,18-trimethyl-21-(2-trityloxyethyl)-2,10,15,22-tetraoxatetracyclo[12.10.0.03,11.016,23]tetracos-5-en-8-ol.

Molecular Properties

Compound Name(1R,3S,5Z,8R,9S,11R,12S,14S,16R,18R,20S,21R,23S)-9-[(Z)-3-[(1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7,7-bis(ethylsulfanyl)-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-8-yl]prop-2-enyl]-20-[tert-butyl(diphenyl)silyl]oxy-12,16,18-trimethyl-21-(2-trityloxyethyl)-2,10,15,22-tetraoxatetracyclo[12.10.0.03,11.016,23]tetracos-5-en-8-ol
PubChem CID10920420
Molecular FormulaC109H150O13S2Si3
Molecular Weight1816.78 g/mol
Exact Mass1814.98
IUPAC Name(1R,3S,5Z,8R,9S,11R,12S,14S,16R,18R,20S,21R,23S)-9-[(Z)-3-[(1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7,7-bis(ethylsulfanyl)-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-8-yl]prop-2-enyl]-20-[tert-butyl(diphenyl)silyl]oxy-12,16,18-trimethyl-21-(2-trityloxyethyl)-2,10,15,22-tetraoxatetracyclo[12.10.0.03,11.016,23]tetracos-5-en-8-ol
SMILESCCSC1(SCC)CCC[C@H]2O[C@H]3C[C@H]4O[C@H](CCCO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]4O[C@@H]3C[C@]2(C)O[C@@H]1/C=C\C[C@@H]1O[C@H]2[C@H](C/C=C\C[C@H]1O)O[C@@H]1C[C@@H]3O[C@H](CCOC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@@H](C)C[C@@]3(C)O[C@H]1C[C@@H]2C
InChIInChI=1S/C109H150O13S2Si3/c1-18-123-108(124-19-2)67-44-65-98-107(15,76-97-91(116-98)73-95-102(118-97)96(121-125(16,17)103(5,6)7)72-82(113-95)52-45-68-112-126(104(8,9)10,83-53-33-23-34-54-83)84-55-35-24-36-56-84)120-99(108)64-43-63-88-87(110)61-41-42-62-90-101(117-88)78(4)71-93-92(114-90)74-100-106(14,119-93)75-77(3)70-94(122-127(105(11,12)13,85-57-37-25-38-58-85)86-59-39-26-40-60-86)89(115-100)66-69-111-109(79-46-27-20-28-47-79,80-48-29-21-30-49-80)81-50-31-22-32-51-81/h20-43,46-51,53-60,64,77-78,82,87-102,110H,18-19,44-45,52,61-63,65-76H2,1-17H3/b42-41-,64-43-/t77-,78+,82-,87-,88+,89-,90+,91+,92-,93+,94+,95-,96+,97-,98-,99-,100+,101-,102-,106-,107+/m1/s1
InChIKeyRVGHYVUBADUONB-ZGCNUODVSA-N
XLogP22.02
TPSA130.99 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001816.78
LogP ≤ 522.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (1R,3S,5Z,8R,9S,11R,12S,14S,16R,18R,20S,21R,23S)-9-[(Z)-3-[(1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7,7-bis(ethylsulfanyl)-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-8-yl]prop-2-enyl]-20-[tert-butyl(diphenyl)silyl]oxy-12,16,18-trimethyl-21-(2-trityloxyethyl)-2,10,15,22-tetraoxatetracyclo[12.10.0.03,11.016,23]tetracos-5-en-8-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5Z,8R,9S,11R,12S,14S,16R,18R,20S,21R,23S)-9-[(Z)-3-[(1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7,7-bis(ethylsulfanyl)-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-8-yl]prop-2-enyl]-20-[tert-butyl(diphenyl)silyl]oxy-12,16,18-trimethyl-21-(2-trityloxyethyl)-2,10,15,22-tetraoxatetracyclo[12.10.0.03,11.016,23]tetracos-5-en-8-ol?
The IUPAC name of (1R,3S,5Z,8R,9S,11R,12S,14S,16R,18R,20S,21R,23S)-9-[(Z)-3-[(1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7,7-bis(ethylsulfanyl)-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-8-yl]prop-2-enyl]-20-[tert-butyl(diphenyl)silyl]oxy-12,16,18-trimethyl-21-(2-trityloxyethyl)-2,10,15,22-tetraoxatetracyclo[12.10.0.03,11.016,23]tetracos-5-en-8-ol (CID 10920420) is (1R,3S,5Z,8R,9S,11R,12S,14S,16R,18R,20S,21R,23S)-9-[(Z)-3-[(1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7,7-bis(ethylsulfanyl)-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-8-yl]prop-2-enyl]-20-[tert-butyl(diphenyl)silyl]oxy-12,16,18-trimethyl-21-(2-trityloxyethyl)-2,10,15,22-tetraoxatetracyclo[12.10.0.03,11.016,23]tetracos-5-en-8-ol.
What is the SMILES notation for (1R,3S,5Z,8R,9S,11R,12S,14S,16R,18R,20S,21R,23S)-9-[(Z)-3-[(1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7,7-bis(ethylsulfanyl)-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-8-yl]prop-2-enyl]-20-[tert-butyl(diphenyl)silyl]oxy-12,16,18-trimethyl-21-(2-trityloxyethyl)-2,10,15,22-tetraoxatetracyclo[12.10.0.03,11.016,23]tetracos-5-en-8-ol?
The canonical SMILES for (1R,3S,5Z,8R,9S,11R,12S,14S,16R,18R,20S,21R,23S)-9-[(Z)-3-[(1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7,7-bis(ethylsulfanyl)-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-8-yl]prop-2-enyl]-20-[tert-butyl(diphenyl)silyl]oxy-12,16,18-trimethyl-21-(2-trityloxyethyl)-2,10,15,22-tetraoxatetracyclo[12.10.0.03,11.016,23]tetracos-5-en-8-ol is CCSC1(SCC)CCC[C@H]2O[C@H]3C[C@H]4O[C@H](CCCO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]4O[C@@H]3C[C@]2(C)O[C@@H]1/C=C\C[C@@H]1O[C@H]2[C@H](C/C=C\C[C@H]1O)O[C@@H]1C[C@@H]3O[C@H](CCOC(c4ccccc4)(c4ccccc4)c4ccccc4)[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@@H](C)C[C@@]3(C)O[C@H]1C[C@@H]2C.
What is the InChIKey of (1R,3S,5Z,8R,9S,11R,12S,14S,16R,18R,20S,21R,23S)-9-[(Z)-3-[(1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7,7-bis(ethylsulfanyl)-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-8-yl]prop-2-enyl]-20-[tert-butyl(diphenyl)silyl]oxy-12,16,18-trimethyl-21-(2-trityloxyethyl)-2,10,15,22-tetraoxatetracyclo[12.10.0.03,11.016,23]tetracos-5-en-8-ol?
The InChIKey is RVGHYVUBADUONB-ZGCNUODVSA-N. The full InChI is InChI=1S/C109H150O13S2Si3/c1-18-123-108(124-19-2)67-44-65-98-107(15,76-97-91(116-98)73-95-102(118-97)96(121-125(16,17)103(5,6)7)72-82(113-95)52-45-68-112-126(104(8,9)10,83-53-33-23-34-54-83)84-55-35-24-36-56-84)120-99(108)64-43-63-88-87(110)61-41-42-62-90-101(117-88)78(4)71-93-92(114-90)74-100-106(14,119-93)75-77(3)70-94(122-127(105(11,12)13,85-57-37-25-38-58-85)86-59-39-26-40-60-86)89(115-100)66-69-111-109(79-46-27-20-28-47-79,80-48-29-21-30-49-80)81-50-31-22-32-51-81/h20-43,46-51,53-60,64,77-78,82,87-102,110H,18-19,44-45,52,61-63,65-76H2,1-17H3/b42-41-,64-43-/t77-,78+,82-,87-,88+,89-,90+,91+,92-,93+,94+,95-,96+,97-,98-,99-,100+,101-,102-,106-,107+/m1/s1.
What are the key properties of (1R,3S,5Z,8R,9S,11R,12S,14S,16R,18R,20S,21R,23S)-9-[(Z)-3-[(1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7,7-bis(ethylsulfanyl)-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-8-yl]prop-2-enyl]-20-[tert-butyl(diphenyl)silyl]oxy-12,16,18-trimethyl-21-(2-trityloxyethyl)-2,10,15,22-tetraoxatetracyclo[12.10.0.03,11.016,23]tetracos-5-en-8-ol?
(1R,3S,5Z,8R,9S,11R,12S,14S,16R,18R,20S,21R,23S)-9-[(Z)-3-[(1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7,7-bis(ethylsulfanyl)-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-8-yl]prop-2-enyl]-20-[tert-butyl(diphenyl)silyl]oxy-12,16,18-trimethyl-21-(2-trityloxyethyl)-2,10,15,22-tetraoxatetracyclo[12.10.0.03,11.016,23]tetracos-5-en-8-ol has a molecular weight of 1816.78 g/mol, XLogP of 22.02, 27 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5Z,8R,9S,11R,12S,14S,16R,18R,20S,21R,23S)-9-[(Z)-3-[(1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7,7-bis(ethylsulfanyl)-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-8-yl]prop-2-enyl]-20-[tert-butyl(diphenyl)silyl]oxy-12,16,18-trimethyl-21-(2-trityloxyethyl)-2,10,15,22-tetraoxatetracyclo[12.10.0.03,11.016,23]tetracos-5-en-8-ol is sourced from PubChem (CID 10920420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).