2-[(2S)-2-[(1R,2S)-2-[(19S,20R)-19-[tert-butyl(dimethyl)silyl]oxy-20-methoxycarbonyldotetracontyl]cyclopropyl]propyl]hexadecanoic acid;methyl (2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-4-[(2R)-icosan-2-yl]oxycarbonyloctadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate;(2S)-3-methylnonadecan-2-ol

C184H366O11Si2 — CID 162107869

IUPAC2-[(2S)-2-[(1R,2S)-2-[(19S,20R)-19-[tert-butyl(dimethyl)silyl]oxy-20-methoxycarbonyldotetracontyl]cyclopropyl]propyl]hexadecanoic acid;methyl (2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-4-[(2R)-icosan-2-yl]oxycarbonyloctadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate;(2S)-3-methylnonadecan-2-ol
SMILESCCCCCCCCCCCCCCCCC(C)[C@H](C)O.CCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OC)[C@H](CCCCCCCCCCCCCCCCCC[C@H]1C[C@@H]1[C@@H](C)CC(CCCCCCCCCCCCCC)C(=O)O)O[Si](C)(C)C(C)(C)C.CCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OC)[C@H](CCCCCCCCCCCCCCCCCC[C@H]1C[C@@H]1[C@@H](C)CC(CCCCCCCCCCCCCC)C(=O)O[C@H](C)CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C92H182O5Si.C72H142O5Si.C20H42O/c1-12-15-18-21-24-27-30-33-35-37-38-39-40-45-49-54-59-64-69-74-79-87(91(94)95-9)89(97-98(10,11)92(6,7)8)80-75-70-65-60-55-50-46-42-41-44-48-53-57-62-67-72-77-85-82-88(85)83(4)81-86(78-73-68-63-58-52-32-29-26-23-20-17-14-3)90(93)96-84(5)76-71-66-61-56-51-47-43-36-34-31-28-25-22-19-16-13-2;1-10-12-14-16-18-20-22-24-25-26-27-28-29-33-36-40-44-48-52-56-60-67(71(75)76-7)69(77-78(8,9)72(4,5)6)61-57-53-49-45-41-37-34-31-30-32-35-39-42-46-50-54-58-65-63-68(65)64(3)62-66(70(73)74)59-55-51-47-43-38-23-21-19-17-15-13-11-2;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)20(3)21/h83-89H,12-82H2,1-11H3;64-69H,10-63H2,1-9H3,(H,73,74);19-21H,4-18H2,1-3H3/t83-,84+,85-,86?,87+,88+,89-;64-,65-,66?,67+,68+,69-;19?,20-/m000/s1
InChIKeyZFTBIYYKRUGHNY-JKPWEYHJSA-N
MW2811.11 g/mol
LogP64.08
Rot. Bonds156

About 2-[(2S)-2-[(1R,2S)-2-[(19S,20R)-19-[tert-butyl(dimethyl)silyl]oxy-20-methoxycarbonyldotetracontyl]cyclopropyl]propyl]hexadecanoic acid;methyl (2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-4-[(2R)-icosan-2-yl]oxycarbonyloctadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate;(2S)-3-methylnonadecan-2-ol

2-[(2S)-2-[(1R,2S)-2-[(19S,20R)-19-[tert-butyl(dimethyl)silyl]oxy-20-methoxycarbonyldotetracontyl]cyclopropyl]propyl]hexadecanoic acid;methyl (2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-4-[(2R)-icosan-2-yl]oxycarbonyloctadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate;(2S)-3-methylnonadecan-2-ol (PubChem CID 162107869) has the molecular formula C184H366O11Si2 and a molecular weight of 2811.11 g/mol. Its IUPAC name is 2-[(2S)-2-[(1R,2S)-2-[(19S,20R)-19-[tert-butyl(dimethyl)silyl]oxy-20-methoxycarbonyldotetracontyl]cyclopropyl]propyl]hexadecanoic acid;methyl (2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-4-[(2R)-icosan-2-yl]oxycarbonyloctadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate;(2S)-3-methylnonadecan-2-ol.

Molecular Properties

Compound Name2-[(2S)-2-[(1R,2S)-2-[(19S,20R)-19-[tert-butyl(dimethyl)silyl]oxy-20-methoxycarbonyldotetracontyl]cyclopropyl]propyl]hexadecanoic acid;methyl (2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-4-[(2R)-icosan-2-yl]oxycarbonyloctadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate;(2S)-3-methylnonadecan-2-ol
PubChem CID162107869
Molecular FormulaC184H366O11Si2
Molecular Weight2811.11 g/mol
Exact Mass2808.76
IUPAC Name2-[(2S)-2-[(1R,2S)-2-[(19S,20R)-19-[tert-butyl(dimethyl)silyl]oxy-20-methoxycarbonyldotetracontyl]cyclopropyl]propyl]hexadecanoic acid;methyl (2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-4-[(2R)-icosan-2-yl]oxycarbonyloctadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate;(2S)-3-methylnonadecan-2-ol
SMILESCCCCCCCCCCCCCCCCC(C)[C@H](C)O.CCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OC)[C@H](CCCCCCCCCCCCCCCCCC[C@H]1C[C@@H]1[C@@H](C)CC(CCCCCCCCCCCCCC)C(=O)O)O[Si](C)(C)C(C)(C)C.CCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OC)[C@H](CCCCCCCCCCCCCCCCCC[C@H]1C[C@@H]1[C@@H](C)CC(CCCCCCCCCCCCCC)C(=O)O[C@H](C)CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C92H182O5Si.C72H142O5Si.C20H42O/c1-12-15-18-21-24-27-30-33-35-37-38-39-40-45-49-54-59-64-69-74-79-87(91(94)95-9)89(97-98(10,11)92(6,7)8)80-75-70-65-60-55-50-46-42-41-44-48-53-57-62-67-72-77-85-82-88(85)83(4)81-86(78-73-68-63-58-52-32-29-26-23-20-17-14-3)90(93)96-84(5)76-71-66-61-56-51-47-43-36-34-31-28-25-22-19-16-13-2;1-10-12-14-16-18-20-22-24-25-26-27-28-29-33-36-40-44-48-52-56-60-67(71(75)76-7)69(77-78(8,9)72(4,5)6)61-57-53-49-45-41-37-34-31-30-32-35-39-42-46-50-54-58-65-63-68(65)64(3)62-66(70(73)74)59-55-51-47-43-38-23-21-19-17-15-13-11-2;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)20(3)21/h83-89H,12-82H2,1-11H3;64-69H,10-63H2,1-9H3,(H,73,74);19-21H,4-18H2,1-3H3/t83-,84+,85-,86?,87+,88+,89-;64-,65-,66?,67+,68+,69-;19?,20-/m000/s1
InChIKeyZFTBIYYKRUGHNY-JKPWEYHJSA-N
XLogP64.08
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds156
Heavy Atoms197
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002811.11
LogP ≤ 564.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(2S)-2-[(1R,2S)-2-[(19S,20R)-19-[tert-butyl(dimethyl)silyl]oxy-20-methoxycarbonyldotetracontyl]cyclopropyl]propyl]hexadecanoic acid;methyl (2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-4-[(2R)-icosan-2-yl]oxycarbonyloctadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate;(2S)-3-methylnonadecan-2-ol with MolForge

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Related Compounds

[3,4,5-trihydroxy-6-[3,4,5-trihydroxy-6-[[(2R)-2-[(1R)-1-hydroxy-19-[(1S,2R)-2-[(2S)-4-[(2S)-icosan-2-yl]oxycarbonyloctadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-19-[(1S,2R)-2-[(2S)-4-[(2S)-icosan-2-yl]oxycarbonyloctadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate
CID 155616886
[(1R,2S)-2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacontyl]cyclopropyl]methyl butanoate
CID 66909891
methyl 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoate
CID 90114889
methyl 2-[(1R)-1-acetyloxy-16-[(1R,2S)-2-[(19S,20S)-19-hydroxy-20-methyloctatriacontyl]cyclopropyl]octadecyl]hexacosanoate
CID 87200683
methyl (2R)-2-[(1R)-1-acetyloxy-17-[(1S,2R)-2-[(2S)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl]heptadecyl]hexacosanoate
CID 102099429
(2R)-26-[[(25R,26R)-25-carboxy-26-hydroxy-44-[2-[(2S,19R,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]tetratetracontyl]sulfanylmethylsulfanyl]-2-[(1R)-1-hydroxy-19-[2-[(2S,19R,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadecyl]hexacosanoic acid
CID 140640769
methyl (2R)-2-[1-acetyloxy-16-[(1R,2S)-2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacontyl]cyclopropyl]hexadec-1-enyl]hexacosanoate
CID 123885196
(2R)-2-[(1R)-1-hydroxy-18-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]octadecyl]pentacosanoic acid
CID 102574738
2-[(1R,2R,3R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-3,5-dihydroxycyclopentyl]acetic acid
CID 18636572
benzyl (2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-hydroxyhexadecanoate
CID 14847011
pentan-2-yl 2-butyloctanoate
CID 126658986
tert-butyl-dimethyl-pentadecan-2-yloxysilane
CID 6430239

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(1R,2S)-2-[(19S,20R)-19-[tert-butyl(dimethyl)silyl]oxy-20-methoxycarbonyldotetracontyl]cyclopropyl]propyl]hexadecanoic acid;methyl (2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-4-[(2R)-icosan-2-yl]oxycarbonyloctadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate;(2S)-3-methylnonadecan-2-ol?
The IUPAC name of 2-[(2S)-2-[(1R,2S)-2-[(19S,20R)-19-[tert-butyl(dimethyl)silyl]oxy-20-methoxycarbonyldotetracontyl]cyclopropyl]propyl]hexadecanoic acid;methyl (2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-4-[(2R)-icosan-2-yl]oxycarbonyloctadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate;(2S)-3-methylnonadecan-2-ol (CID 162107869) is 2-[(2S)-2-[(1R,2S)-2-[(19S,20R)-19-[tert-butyl(dimethyl)silyl]oxy-20-methoxycarbonyldotetracontyl]cyclopropyl]propyl]hexadecanoic acid;methyl (2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-4-[(2R)-icosan-2-yl]oxycarbonyloctadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate;(2S)-3-methylnonadecan-2-ol.
What is the SMILES notation for 2-[(2S)-2-[(1R,2S)-2-[(19S,20R)-19-[tert-butyl(dimethyl)silyl]oxy-20-methoxycarbonyldotetracontyl]cyclopropyl]propyl]hexadecanoic acid;methyl (2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-4-[(2R)-icosan-2-yl]oxycarbonyloctadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate;(2S)-3-methylnonadecan-2-ol?
The canonical SMILES for 2-[(2S)-2-[(1R,2S)-2-[(19S,20R)-19-[tert-butyl(dimethyl)silyl]oxy-20-methoxycarbonyldotetracontyl]cyclopropyl]propyl]hexadecanoic acid;methyl (2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-4-[(2R)-icosan-2-yl]oxycarbonyloctadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate;(2S)-3-methylnonadecan-2-ol is CCCCCCCCCCCCCCCCC(C)[C@H](C)O.CCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OC)[C@H](CCCCCCCCCCCCCCCCCC[C@H]1C[C@@H]1[C@@H](C)CC(CCCCCCCCCCCCCC)C(=O)O)O[Si](C)(C)C(C)(C)C.CCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OC)[C@H](CCCCCCCCCCCCCCCCCC[C@H]1C[C@@H]1[C@@H](C)CC(CCCCCCCCCCCCCC)C(=O)O[C@H](C)CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(2S)-2-[(1R,2S)-2-[(19S,20R)-19-[tert-butyl(dimethyl)silyl]oxy-20-methoxycarbonyldotetracontyl]cyclopropyl]propyl]hexadecanoic acid;methyl (2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-4-[(2R)-icosan-2-yl]oxycarbonyloctadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate;(2S)-3-methylnonadecan-2-ol?
The InChIKey is ZFTBIYYKRUGHNY-JKPWEYHJSA-N. The full InChI is InChI=1S/C92H182O5Si.C72H142O5Si.C20H42O/c1-12-15-18-21-24-27-30-33-35-37-38-39-40-45-49-54-59-64-69-74-79-87(91(94)95-9)89(97-98(10,11)92(6,7)8)80-75-70-65-60-55-50-46-42-41-44-48-53-57-62-67-72-77-85-82-88(85)83(4)81-86(78-73-68-63-58-52-32-29-26-23-20-17-14-3)90(93)96-84(5)76-71-66-61-56-51-47-43-36-34-31-28-25-22-19-16-13-2;1-10-12-14-16-18-20-22-24-25-26-27-28-29-33-36-40-44-48-52-56-60-67(71(75)76-7)69(77-78(8,9)72(4,5)6)61-57-53-49-45-41-37-34-31-30-32-35-39-42-46-50-54-58-65-63-68(65)64(3)62-66(70(73)74)59-55-51-47-43-38-23-21-19-17-15-13-11-2;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)20(3)21/h83-89H,12-82H2,1-11H3;64-69H,10-63H2,1-9H3,(H,73,74);19-21H,4-18H2,1-3H3/t83-,84+,85-,86?,87+,88+,89-;64-,65-,66?,67+,68+,69-;19?,20-/m000/s1.
What are the key properties of 2-[(2S)-2-[(1R,2S)-2-[(19S,20R)-19-[tert-butyl(dimethyl)silyl]oxy-20-methoxycarbonyldotetracontyl]cyclopropyl]propyl]hexadecanoic acid;methyl (2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-4-[(2R)-icosan-2-yl]oxycarbonyloctadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate;(2S)-3-methylnonadecan-2-ol?
2-[(2S)-2-[(1R,2S)-2-[(19S,20R)-19-[tert-butyl(dimethyl)silyl]oxy-20-methoxycarbonyldotetracontyl]cyclopropyl]propyl]hexadecanoic acid;methyl (2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-4-[(2R)-icosan-2-yl]oxycarbonyloctadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate;(2S)-3-methylnonadecan-2-ol has a molecular weight of 2811.11 g/mol, XLogP of 64.08, 156 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(1R,2S)-2-[(19S,20R)-19-[tert-butyl(dimethyl)silyl]oxy-20-methoxycarbonyldotetracontyl]cyclopropyl]propyl]hexadecanoic acid;methyl (2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-4-[(2R)-icosan-2-yl]oxycarbonyloctadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate;(2S)-3-methylnonadecan-2-ol is sourced from PubChem (CID 162107869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).