(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

C44H77NO6Si2 — CID 23232042

IUPAC(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
SMILESC=CCC[C@@H](C(=O)C(C)(C)[C@H](CCC(=O)O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CCC/C(C)=C\C[C@H](O)/C(C)=C/c1ccccn1
InChIInChI=1S/C44H77NO6Si2/c1-17-18-25-36(41(49)44(11,12)38(28-29-39(47)48)50-52(13,14)42(5,6)7)40(51-53(15,16)43(8,9)10)33(3)23-21-22-32(2)26-27-37(46)34(4)31-35-24-19-20-30-45-35/h17,19-20,24,26,30-31,33,36-38,40,46H,1,18,21-23,25,27-29H2,2-16H3,(H,47,48)/b32-26-,34-31+/t33-,36-,37+,38+,40+/m1/s1
InChIKeyKQIWSHHDPZIVAP-LACYKYGDSA-N
MW772.27 g/mol
LogP11.81
Rot. Bonds23

About (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

(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 (PubChem CID 23232042) has the molecular formula C44H77NO6Si2 and a molecular weight of 772.27 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23232042
Molecular FormulaC44H77NO6Si2
Molecular Weight772.27 g/mol
Exact Mass771.53
IUPAC Name(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
SMILESC=CCC[C@@H](C(=O)C(C)(C)[C@H](CCC(=O)O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CCC/C(C)=C\C[C@H](O)/C(C)=C/c1ccccn1
InChIInChI=1S/C44H77NO6Si2/c1-17-18-25-36(41(49)44(11,12)38(28-29-39(47)48)50-52(13,14)42(5,6)7)40(51-53(15,16)43(8,9)10)33(3)23-21-22-32(2)26-27-37(46)34(4)31-35-24-19-20-30-45-35/h17,19-20,24,26,30-31,33,36-38,40,46H,1,18,21-23,25,27-29H2,2-16H3,(H,47,48)/b32-26-,34-31+/t33-,36-,37+,38+,40+/m1/s1
InChIKeyKQIWSHHDPZIVAP-LACYKYGDSA-N
XLogP11.81
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.27
LogP ≤ 511.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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,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,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
(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
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
(12E,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-15-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid
CID 6010139
(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
(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,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,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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCC[C@@H](C(=O)C(C)(C)[C@H](CCC(=O)O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CCC/C(C)=C\C[C@H](O)/C(C)=C/c1ccccn1.
What is the InChIKey of (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?
The InChIKey is KQIWSHHDPZIVAP-LACYKYGDSA-N. The full InChI is InChI=1S/C44H77NO6Si2/c1-17-18-25-36(41(49)44(11,12)38(28-29-39(47)48)50-52(13,14)42(5,6)7)40(51-53(15,16)43(8,9)10)33(3)23-21-22-32(2)26-27-37(46)34(4)31-35-24-19-20-30-45-35/h17,19-20,24,26,30-31,33,36-38,40,46H,1,18,21-23,25,27-29H2,2-16H3,(H,47,48)/b32-26-,34-31+/t33-,36-,37+,38+,40+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 772.27 g/mol, XLogP of 11.81, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23232042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).