(3S)-3-[1-[(2R,3S,4S,11S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-4,8,12-trimethyl-13-pyridin-2-yltrideca-8,12-dienoyl]cyclobutyl]-3-[tert-butyl(dimethyl)silyl]oxypropanal

C48H87NO5Si3 — CID 91469592

IUPAC(3S)-3-[1-[(2R,3S,4S,11S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-4,8,12-trimethyl-13-pyridin-2-yltrideca-8,12-dienoyl]cyclobutyl]-3-[tert-butyl(dimethyl)silyl]oxypropanal
SMILESCC[C@@H](C(=O)C1([C@H](CC=O)O[Si](C)(C)C(C)(C)C)CCC1)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCCC(C)=CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)=Cc1ccccn1
InChIInChI=1S/C48H87NO5Si3/c1-20-40(44(51)48(31-24-32-48)42(30-34-50)53-56(16,17)46(8,9)10)43(54-57(18,19)47(11,12)13)37(3)26-23-25-36(2)28-29-41(52-55(14,15)45(5,6)7)38(4)35-39-27-21-22-33-49-39/h21-22,27-28,33-35,37,40-43H,20,23-26,29-32H2,1-19H3/t37-,40+,41-,42-,43-/m0/s1
InChIKeySYGANPJWXFMQOH-UAFYIOGLSA-N
MW842.48 g/mol
LogP14.15
Rot. Bonds22

About (3S)-3-[1-[(2R,3S,4S,11S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-4,8,12-trimethyl-13-pyridin-2-yltrideca-8,12-dienoyl]cyclobutyl]-3-[tert-butyl(dimethyl)silyl]oxypropanal

(3S)-3-[1-[(2R,3S,4S,11S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-4,8,12-trimethyl-13-pyridin-2-yltrideca-8,12-dienoyl]cyclobutyl]-3-[tert-butyl(dimethyl)silyl]oxypropanal (PubChem CID 91469592) has the molecular formula C48H87NO5Si3 and a molecular weight of 842.48 g/mol. Its IUPAC name is (3S)-3-[1-[(2R,3S,4S,11S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-4,8,12-trimethyl-13-pyridin-2-yltrideca-8,12-dienoyl]cyclobutyl]-3-[tert-butyl(dimethyl)silyl]oxypropanal.

Molecular Properties

Compound Name(3S)-3-[1-[(2R,3S,4S,11S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-4,8,12-trimethyl-13-pyridin-2-yltrideca-8,12-dienoyl]cyclobutyl]-3-[tert-butyl(dimethyl)silyl]oxypropanal
PubChem CID91469592
Molecular FormulaC48H87NO5Si3
Molecular Weight842.48 g/mol
Exact Mass841.59
IUPAC Name(3S)-3-[1-[(2R,3S,4S,11S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-4,8,12-trimethyl-13-pyridin-2-yltrideca-8,12-dienoyl]cyclobutyl]-3-[tert-butyl(dimethyl)silyl]oxypropanal
SMILESCC[C@@H](C(=O)C1([C@H](CC=O)O[Si](C)(C)C(C)(C)C)CCC1)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCCC(C)=CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)=Cc1ccccn1
InChIInChI=1S/C48H87NO5Si3/c1-20-40(44(51)48(31-24-32-48)42(30-34-50)53-56(16,17)46(8,9)10)43(54-57(18,19)47(11,12)13)37(3)26-23-25-36(2)28-29-41(52-55(14,15)45(5,6)7)38(4)35-39-27-21-22-33-49-39/h21-22,27-28,33-35,37,40-43H,20,23-26,29-32H2,1-19H3/t37-,40+,41-,42-,43-/m0/s1
InChIKeySYGANPJWXFMQOH-UAFYIOGLSA-N
XLogP14.15
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.48
LogP ≤ 514.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-3-[1-[(2R,3S,4S,11S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-4,8,12-trimethyl-13-pyridin-2-yltrideca-8,12-dienoyl]cyclobutyl]-3-[tert-butyl(dimethyl)silyl]oxypropanal with MolForge

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Related Compounds

(3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal
CID 57063705
3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-16-fluoro-4,4,8,12-tetramethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal
CID 142651797
3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-but-3-ynyl-4,4,8,12,16-pentamethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal
CID 142652863
(3S,6S,7R,8S,12E,15S,16E)-1,3,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-7-hydroxy-4,4,8,12,16-pentamethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one
CID 70292708
(3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-16-chloro-6-ethyl-1-hydroxy-4,4,8,12-tetramethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one
CID 57224576
(3S)-3-[1-[(2R,3S,4S,8E,11S,12Z)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-12-fluoro-4,8-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dienoyl]cyclobutyl]-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid
CID 69362685
(2R,3S,4S,8Z,11S,12E)-1-[1-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]cyclobutyl]-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,8,12-tetramethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-1-one
CID 87696042
(15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienal
CID 90813669
(10E)-9-[tert-butyl(diphenyl)silyl]oxy-2,6,10-trimethyl-11-pyridin-2-ylundeca-6,10-dienal
CID 173113958
(4S,7R,8S,9R,13Z,16S,17E)-7-but-3-enyl-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-16-hydroxy-5,5,9,13,17-pentamethyl-6-oxo-18-pyridin-2-yloctadeca-13,17-dienoic acid
CID 23232042
(3S,6R,7S,8S,15S)-6-benzyl-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one
CID 57041556
(3S,6R,7S,8S,15S)-6-benzyl-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid
CID 90785057

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1-[(2R,3S,4S,11S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-4,8,12-trimethyl-13-pyridin-2-yltrideca-8,12-dienoyl]cyclobutyl]-3-[tert-butyl(dimethyl)silyl]oxypropanal?
The IUPAC name of (3S)-3-[1-[(2R,3S,4S,11S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-4,8,12-trimethyl-13-pyridin-2-yltrideca-8,12-dienoyl]cyclobutyl]-3-[tert-butyl(dimethyl)silyl]oxypropanal (CID 91469592) is (3S)-3-[1-[(2R,3S,4S,11S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-4,8,12-trimethyl-13-pyridin-2-yltrideca-8,12-dienoyl]cyclobutyl]-3-[tert-butyl(dimethyl)silyl]oxypropanal.
What is the SMILES notation for (3S)-3-[1-[(2R,3S,4S,11S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-4,8,12-trimethyl-13-pyridin-2-yltrideca-8,12-dienoyl]cyclobutyl]-3-[tert-butyl(dimethyl)silyl]oxypropanal?
The canonical SMILES for (3S)-3-[1-[(2R,3S,4S,11S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-4,8,12-trimethyl-13-pyridin-2-yltrideca-8,12-dienoyl]cyclobutyl]-3-[tert-butyl(dimethyl)silyl]oxypropanal is CC[C@@H](C(=O)C1([C@H](CC=O)O[Si](C)(C)C(C)(C)C)CCC1)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCCC(C)=CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)=Cc1ccccn1.
What is the InChIKey of (3S)-3-[1-[(2R,3S,4S,11S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-4,8,12-trimethyl-13-pyridin-2-yltrideca-8,12-dienoyl]cyclobutyl]-3-[tert-butyl(dimethyl)silyl]oxypropanal?
The InChIKey is SYGANPJWXFMQOH-UAFYIOGLSA-N. The full InChI is InChI=1S/C48H87NO5Si3/c1-20-40(44(51)48(31-24-32-48)42(30-34-50)53-56(16,17)46(8,9)10)43(54-57(18,19)47(11,12)13)37(3)26-23-25-36(2)28-29-41(52-55(14,15)45(5,6)7)38(4)35-39-27-21-22-33-49-39/h21-22,27-28,33-35,37,40-43H,20,23-26,29-32H2,1-19H3/t37-,40+,41-,42-,43-/m0/s1.
What are the key properties of (3S)-3-[1-[(2R,3S,4S,11S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-4,8,12-trimethyl-13-pyridin-2-yltrideca-8,12-dienoyl]cyclobutyl]-3-[tert-butyl(dimethyl)silyl]oxypropanal?
(3S)-3-[1-[(2R,3S,4S,11S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-4,8,12-trimethyl-13-pyridin-2-yltrideca-8,12-dienoyl]cyclobutyl]-3-[tert-butyl(dimethyl)silyl]oxypropanal has a molecular weight of 842.48 g/mol, XLogP of 14.15, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[1-[(2R,3S,4S,11S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-4,8,12-trimethyl-13-pyridin-2-yltrideca-8,12-dienoyl]cyclobutyl]-3-[tert-butyl(dimethyl)silyl]oxypropanal is sourced from PubChem (CID 91469592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).