2-[(1R,3S,4S,8R,12S,14R,16R,18R,19S,22S,25S,26S,27S,31S,32S,35R,36S,37R,39R,42S)-14,16-bis[[tert-butyl(dimethyl)silyl]oxy]-36-chloro-25,37-dimethoxy-19,29,29,32,42-pentamethyl-6-oxo-2,5,28,30,43,44,45,46,47-nonaoxaoctacyclo[37.3.1.11,4.18,12.118,22.122,26.135,39.027,31]octatetracontan-3-yl]acetaldehyde

C60H105ClO15Si2 — CID 56602215

IUPAC2-[(1R,3S,4S,8R,12S,14R,16R,18R,19S,22S,25S,26S,27S,31S,32S,35R,36S,37R,39R,42S)-14,16-bis[[tert-butyl(dimethyl)silyl]oxy]-36-chloro-25,37-dimethoxy-19,29,29,32,42-pentamethyl-6-oxo-2,5,28,30,43,44,45,46,47-nonaoxaoctacyclo[37.3.1.11,4.18,12.118,22.122,26.135,39.027,31]octatetracontan-3-yl]acetaldehyde
SMILESCO[C@H]1CC[C@]23CC[C@H](C)[C@@H](C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]4CCC[C@H](CC(=O)O[C@H]5C[C@@]6(O[C@H]5CC=O)O[C@]5(CC[C@@H]6C)C[C@@H](OC)[C@H](Cl)[C@@H](CC[C@H](C)[C@@H]6OC(C)(C)O[C@@H]6[C@H]1O2)O5)O4)O3
InChIInChI=1S/C60H105ClO15Si2/c1-37-23-27-58-29-25-46(64-12)53(73-58)54-52(71-57(10,11)72-54)38(2)21-22-45-51(61)49(65-13)35-59(68-45)28-24-39(3)60(76-59)36-48(44(70-60)26-30-62)67-50(63)34-41-20-18-19-40(66-41)31-42(74-77(14,15)55(4,5)6)32-43(33-47(37)69-58)75-78(16,17)56(7,8)9/h30,37-49,51-54H,18-29,31-36H2,1-17H3/t37-,38-,39-,40-,41+,42+,43-,44-,45+,46-,47+,48-,49+,51+,52-,53-,54-,58-,59+,60+/m0/s1
InChIKeyCYLGELFRBDLHTQ-CVUXGANJSA-N
MW1158.11 g/mol
LogP12.46
Rot. Bonds8

About 2-[(1R,3S,4S,8R,12S,14R,16R,18R,19S,22S,25S,26S,27S,31S,32S,35R,36S,37R,39R,42S)-14,16-bis[[tert-butyl(dimethyl)silyl]oxy]-36-chloro-25,37-dimethoxy-19,29,29,32,42-pentamethyl-6-oxo-2,5,28,30,43,44,45,46,47-nonaoxaoctacyclo[37.3.1.11,4.18,12.118,22.122,26.135,39.027,31]octatetracontan-3-yl]acetaldehyde

2-[(1R,3S,4S,8R,12S,14R,16R,18R,19S,22S,25S,26S,27S,31S,32S,35R,36S,37R,39R,42S)-14,16-bis[[tert-butyl(dimethyl)silyl]oxy]-36-chloro-25,37-dimethoxy-19,29,29,32,42-pentamethyl-6-oxo-2,5,28,30,43,44,45,46,47-nonaoxaoctacyclo[37.3.1.11,4.18,12.118,22.122,26.135,39.027,31]octatetracontan-3-yl]acetaldehyde (PubChem CID 56602215) has the molecular formula C60H105ClO15Si2 and a molecular weight of 1158.11 g/mol. Its IUPAC name is 2-[(1R,3S,4S,8R,12S,14R,16R,18R,19S,22S,25S,26S,27S,31S,32S,35R,36S,37R,39R,42S)-14,16-bis[[tert-butyl(dimethyl)silyl]oxy]-36-chloro-25,37-dimethoxy-19,29,29,32,42-pentamethyl-6-oxo-2,5,28,30,43,44,45,46,47-nonaoxaoctacyclo[37.3.1.11,4.18,12.118,22.122,26.135,39.027,31]octatetracontan-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R,3S,4S,8R,12S,14R,16R,18R,19S,22S,25S,26S,27S,31S,32S,35R,36S,37R,39R,42S)-14,16-bis[[tert-butyl(dimethyl)silyl]oxy]-36-chloro-25,37-dimethoxy-19,29,29,32,42-pentamethyl-6-oxo-2,5,28,30,43,44,45,46,47-nonaoxaoctacyclo[37.3.1.11,4.18,12.118,22.122,26.135,39.027,31]octatetracontan-3-yl]acetaldehyde
PubChem CID56602215
Molecular FormulaC60H105ClO15Si2
Molecular Weight1158.11 g/mol
Exact Mass1156.67
IUPAC Name2-[(1R,3S,4S,8R,12S,14R,16R,18R,19S,22S,25S,26S,27S,31S,32S,35R,36S,37R,39R,42S)-14,16-bis[[tert-butyl(dimethyl)silyl]oxy]-36-chloro-25,37-dimethoxy-19,29,29,32,42-pentamethyl-6-oxo-2,5,28,30,43,44,45,46,47-nonaoxaoctacyclo[37.3.1.11,4.18,12.118,22.122,26.135,39.027,31]octatetracontan-3-yl]acetaldehyde
SMILESCO[C@H]1CC[C@]23CC[C@H](C)[C@@H](C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]4CCC[C@H](CC(=O)O[C@H]5C[C@@]6(O[C@H]5CC=O)O[C@]5(CC[C@@H]6C)C[C@@H](OC)[C@H](Cl)[C@@H](CC[C@H](C)[C@@H]6OC(C)(C)O[C@@H]6[C@H]1O2)O5)O4)O3
InChIInChI=1S/C60H105ClO15Si2/c1-37-23-27-58-29-25-46(64-12)53(73-58)54-52(71-57(10,11)72-54)38(2)21-22-45-51(61)49(65-13)35-59(68-45)28-24-39(3)60(76-59)36-48(44(70-60)26-30-62)67-50(63)34-41-20-18-19-40(66-41)31-42(74-77(14,15)55(4,5)6)32-43(33-47(37)69-58)75-78(16,17)56(7,8)9/h30,37-49,51-54H,18-29,31-36H2,1-17H3/t37-,38-,39-,40-,41+,42+,43-,44-,45+,46-,47+,48-,49+,51+,52-,53-,54-,58-,59+,60+/m0/s1
InChIKeyCYLGELFRBDLHTQ-CVUXGANJSA-N
XLogP12.46
TPSA154.13 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001158.11
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[(1R,3S,4S,8R,12S,14R,16R,18R,19S,22S,25S,26S,27S,31S,32S,35R,36S,37R,39R,42S)-14,16-bis[[tert-butyl(dimethyl)silyl]oxy]-36-chloro-25,37-dimethoxy-19,29,29,32,42-pentamethyl-6-oxo-2,5,28,30,43,44,45,46,47-nonaoxaoctacyclo[37.3.1.11,4.18,12.118,22.122,26.135,39.027,31]octatetracontan-3-yl]acetaldehyde with MolForge

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Related Compounds

(1R,3S,4S,8R,12S,14S,16S,18R,19S,22S,25S,26S,27S,31S,32S,35R,36S,37R,39R,42S)-36-chloro-14,16-dihydroxy-25,37-dimethoxy-19,29,29,32,42-pentamethyl-3-(2-phenylmethoxyethyl)-2,5,28,30,43,44,45,46,47-nonaoxaoctacyclo[37.3.1.11,4.18,12.118,22.122,26.135,39.027,31]octatetracontan-6-one
CID 134840523
(4Z,7E)-9-[(1R,3S,4S,8R,12S,14S,16S,18R,19S,22R,25S,26R,27S,28S,29S,32R,33S,34R,36R,39S)-33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracont-20-en-3-yl]-2-hydroxynona-4,7-dienoic acid
CID 102072967
methyl 9-(33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracont-20-en-3-yl)-2-methoxynona-4,7-dienoate
CID 74218338
2-hydroxy-9-(13,14,16,27,28-pentahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracontan-3-yl)nona-4,7-dienoic acid
CID 74218191
2-[(1S,3R,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38R,40S,41S)-22-[tert-butyl(dimethyl)silyl]oxy-14,26-dimethyl-8,15-dimethylidene-29-oxo-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-23-yl]acetaldehyde
CID 44537552
(1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38R,40S,41S)-22-[tert-butyl(dimethyl)silyl]oxy-23-(3-dimethoxyphosphoryl-2-oxopropyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one
CID 42604067
(1R,3S,5R,7R,9R,13R,15S,18S)-7-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 11250959
2-[(2S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyloxan-2-yl]acetaldehyde
CID 10967662
1-[(4R,5R)-5-[(2S,3S,6S,8R,9S)-8-[(2R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxan-2-yl]pentyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 44632422
2-[(1S,7S,18R,19R,28S,30R,36R)-19,36-dimethoxy-12-methyl-6,13-dimethylidene-22-oxo-17,31,34,35,38,39,40-heptaoxaoctacyclo[27.5.1.11,32.14,7.110,14.124,28.130,33.016,20]tetracontan-18-yl]acetaldehyde
CID 139543809
(3S,6S,9S,12S,14R,18S,20S,21S,22S,26R,29S,32S,33S,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
CID 73354427
20-(3-amino-2-hydroxypropyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
CID 23412592

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4S,8R,12S,14R,16R,18R,19S,22S,25S,26S,27S,31S,32S,35R,36S,37R,39R,42S)-14,16-bis[[tert-butyl(dimethyl)silyl]oxy]-36-chloro-25,37-dimethoxy-19,29,29,32,42-pentamethyl-6-oxo-2,5,28,30,43,44,45,46,47-nonaoxaoctacyclo[37.3.1.11,4.18,12.118,22.122,26.135,39.027,31]octatetracontan-3-yl]acetaldehyde?
The IUPAC name of 2-[(1R,3S,4S,8R,12S,14R,16R,18R,19S,22S,25S,26S,27S,31S,32S,35R,36S,37R,39R,42S)-14,16-bis[[tert-butyl(dimethyl)silyl]oxy]-36-chloro-25,37-dimethoxy-19,29,29,32,42-pentamethyl-6-oxo-2,5,28,30,43,44,45,46,47-nonaoxaoctacyclo[37.3.1.11,4.18,12.118,22.122,26.135,39.027,31]octatetracontan-3-yl]acetaldehyde (CID 56602215) is 2-[(1R,3S,4S,8R,12S,14R,16R,18R,19S,22S,25S,26S,27S,31S,32S,35R,36S,37R,39R,42S)-14,16-bis[[tert-butyl(dimethyl)silyl]oxy]-36-chloro-25,37-dimethoxy-19,29,29,32,42-pentamethyl-6-oxo-2,5,28,30,43,44,45,46,47-nonaoxaoctacyclo[37.3.1.11,4.18,12.118,22.122,26.135,39.027,31]octatetracontan-3-yl]acetaldehyde.
What is the SMILES notation for 2-[(1R,3S,4S,8R,12S,14R,16R,18R,19S,22S,25S,26S,27S,31S,32S,35R,36S,37R,39R,42S)-14,16-bis[[tert-butyl(dimethyl)silyl]oxy]-36-chloro-25,37-dimethoxy-19,29,29,32,42-pentamethyl-6-oxo-2,5,28,30,43,44,45,46,47-nonaoxaoctacyclo[37.3.1.11,4.18,12.118,22.122,26.135,39.027,31]octatetracontan-3-yl]acetaldehyde?
The canonical SMILES for 2-[(1R,3S,4S,8R,12S,14R,16R,18R,19S,22S,25S,26S,27S,31S,32S,35R,36S,37R,39R,42S)-14,16-bis[[tert-butyl(dimethyl)silyl]oxy]-36-chloro-25,37-dimethoxy-19,29,29,32,42-pentamethyl-6-oxo-2,5,28,30,43,44,45,46,47-nonaoxaoctacyclo[37.3.1.11,4.18,12.118,22.122,26.135,39.027,31]octatetracontan-3-yl]acetaldehyde is CO[C@H]1CC[C@]23CC[C@H](C)[C@@H](C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]4CCC[C@H](CC(=O)O[C@H]5C[C@@]6(O[C@H]5CC=O)O[C@]5(CC[C@@H]6C)C[C@@H](OC)[C@H](Cl)[C@@H](CC[C@H](C)[C@@H]6OC(C)(C)O[C@@H]6[C@H]1O2)O5)O4)O3.
What is the InChIKey of 2-[(1R,3S,4S,8R,12S,14R,16R,18R,19S,22S,25S,26S,27S,31S,32S,35R,36S,37R,39R,42S)-14,16-bis[[tert-butyl(dimethyl)silyl]oxy]-36-chloro-25,37-dimethoxy-19,29,29,32,42-pentamethyl-6-oxo-2,5,28,30,43,44,45,46,47-nonaoxaoctacyclo[37.3.1.11,4.18,12.118,22.122,26.135,39.027,31]octatetracontan-3-yl]acetaldehyde?
The InChIKey is CYLGELFRBDLHTQ-CVUXGANJSA-N. The full InChI is InChI=1S/C60H105ClO15Si2/c1-37-23-27-58-29-25-46(64-12)53(73-58)54-52(71-57(10,11)72-54)38(2)21-22-45-51(61)49(65-13)35-59(68-45)28-24-39(3)60(76-59)36-48(44(70-60)26-30-62)67-50(63)34-41-20-18-19-40(66-41)31-42(74-77(14,15)55(4,5)6)32-43(33-47(37)69-58)75-78(16,17)56(7,8)9/h30,37-49,51-54H,18-29,31-36H2,1-17H3/t37-,38-,39-,40-,41+,42+,43-,44-,45+,46-,47+,48-,49+,51+,52-,53-,54-,58-,59+,60+/m0/s1.
What are the key properties of 2-[(1R,3S,4S,8R,12S,14R,16R,18R,19S,22S,25S,26S,27S,31S,32S,35R,36S,37R,39R,42S)-14,16-bis[[tert-butyl(dimethyl)silyl]oxy]-36-chloro-25,37-dimethoxy-19,29,29,32,42-pentamethyl-6-oxo-2,5,28,30,43,44,45,46,47-nonaoxaoctacyclo[37.3.1.11,4.18,12.118,22.122,26.135,39.027,31]octatetracontan-3-yl]acetaldehyde?
2-[(1R,3S,4S,8R,12S,14R,16R,18R,19S,22S,25S,26S,27S,31S,32S,35R,36S,37R,39R,42S)-14,16-bis[[tert-butyl(dimethyl)silyl]oxy]-36-chloro-25,37-dimethoxy-19,29,29,32,42-pentamethyl-6-oxo-2,5,28,30,43,44,45,46,47-nonaoxaoctacyclo[37.3.1.11,4.18,12.118,22.122,26.135,39.027,31]octatetracontan-3-yl]acetaldehyde has a molecular weight of 1158.11 g/mol, XLogP of 12.46, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S,4S,8R,12S,14R,16R,18R,19S,22S,25S,26S,27S,31S,32S,35R,36S,37R,39R,42S)-14,16-bis[[tert-butyl(dimethyl)silyl]oxy]-36-chloro-25,37-dimethoxy-19,29,29,32,42-pentamethyl-6-oxo-2,5,28,30,43,44,45,46,47-nonaoxaoctacyclo[37.3.1.11,4.18,12.118,22.122,26.135,39.027,31]octatetracontan-3-yl]acetaldehyde is sourced from PubChem (CID 56602215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).