(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

C46H86ClNO5Si3 — CID 57224576

IUPAC(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
SMILESCC[C@@H](C(=O)C(C)(C)[C@H](CCO)O[Si](C)(C)C(C)(C)C)[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(Cl)=Cc1ccccn1
InChIInChI=1S/C46H86ClNO5Si3/c1-21-37(42(50)46(13,14)40(30-32-49)52-55(17,18)44(7,8)9)41(53-56(19,20)45(10,11)12)35(3)26-24-25-34(2)28-29-39(51-54(15,16)43(4,5)6)38(47)33-36-27-22-23-31-48-36/h22-23,27-28,31,33,35,37,39-41,49H,21,24-26,29-30,32H2,1-20H3/t35-,37+,39-,40-,41-/m0/s1
InChIKeySXGADPXTENSAPK-GCKCWUSBSA-N
MW852.91 g/mol
LogP13.98
Rot. Bonds22

About (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

(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 (PubChem CID 57224576) has the molecular formula C46H86ClNO5Si3 and a molecular weight of 852.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57224576
Molecular FormulaC46H86ClNO5Si3
Molecular Weight852.91 g/mol
Exact Mass851.55
IUPAC Name(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
SMILESCC[C@@H](C(=O)C(C)(C)[C@H](CCO)O[Si](C)(C)C(C)(C)C)[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(Cl)=Cc1ccccn1
InChIInChI=1S/C46H86ClNO5Si3/c1-21-37(42(50)46(13,14)40(30-32-49)52-55(17,18)44(7,8)9)41(53-56(19,20)45(10,11)12)35(3)26-24-25-34(2)28-29-39(51-54(15,16)43(4,5)6)38(47)33-36-27-22-23-31-48-36/h22-23,27-28,31,33,35,37,39-41,49H,21,24-26,29-30,32H2,1-20H3/t35-,37+,39-,40-,41-/m0/s1
InChIKeySXGADPXTENSAPK-GCKCWUSBSA-N
XLogP13.98
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.91
LogP ≤ 513.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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]-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-but-3-ynyl-4,4,8,12,16-pentamethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal
CID 142652863
(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
(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
(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
(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
(3S,6R,7S,8S,12Z,15S,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-15-[(4-methoxyphenyl)methoxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one
CID 10605556
1,3,7,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one
CID 3504418
(3S,7S,8S,12Z,15S,16E)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid
CID 71752741

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](C(=O)C(C)(C)[C@H](CCO)O[Si](C)(C)C(C)(C)C)[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(Cl)=Cc1ccccn1.
What is the InChIKey of (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?
The InChIKey is SXGADPXTENSAPK-GCKCWUSBSA-N. The full InChI is InChI=1S/C46H86ClNO5Si3/c1-21-37(42(50)46(13,14)40(30-32-49)52-55(17,18)44(7,8)9)41(53-56(19,20)45(10,11)12)35(3)26-24-25-34(2)28-29-39(51-54(15,16)43(4,5)6)38(47)33-36-27-22-23-31-48-36/h22-23,27-28,31,33,35,37,39-41,49H,21,24-26,29-30,32H2,1-20H3/t35-,37+,39-,40-,41-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 852.91 g/mol, XLogP of 13.98, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57224576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).