(5S,6S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-14-fluoro-5-hydroxy-2,6,10-trimethyl-1-pyridin-2-ylpentadeca-10,14-dien-3-one

C37H62FNO5Si — CID 90824651

IUPAC(5S,6S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-14-fluoro-5-hydroxy-2,6,10-trimethyl-1-pyridin-2-ylpentadeca-10,14-dien-3-one
SMILESC=C(F)[C@H](CC=C(C)CCC[C@H](C)[C@H](O)C(CC)C(=O)C(C)(Cc1ccccn1)[C@@H]1CCOC(C)(C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H62FNO5Si/c1-13-30(34(41)37(10,25-29-19-14-15-23-39-29)32-22-24-42-36(8,9)43-32)33(40)27(3)18-16-17-26(2)20-21-31(28(4)38)44-45(11,12)35(5,6)7/h14-15,19-20,23,27,30-33,40H,4,13,16-18,21-22,24-25H2,1-3,5-12H3/t27-,30?,31-,32-,33-,37?/m0/s1
InChIKeyIGORFDSLRFRGPU-VEMJTPOBSA-N
MW647.99 g/mol
LogP9.14
Rot. Bonds17

About (5S,6S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-14-fluoro-5-hydroxy-2,6,10-trimethyl-1-pyridin-2-ylpentadeca-10,14-dien-3-one

(5S,6S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-14-fluoro-5-hydroxy-2,6,10-trimethyl-1-pyridin-2-ylpentadeca-10,14-dien-3-one (PubChem CID 90824651) has the molecular formula C37H62FNO5Si and a molecular weight of 647.99 g/mol. Its IUPAC name is (5S,6S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-14-fluoro-5-hydroxy-2,6,10-trimethyl-1-pyridin-2-ylpentadeca-10,14-dien-3-one.

Molecular Properties

Compound Name(5S,6S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-14-fluoro-5-hydroxy-2,6,10-trimethyl-1-pyridin-2-ylpentadeca-10,14-dien-3-one
PubChem CID90824651
Molecular FormulaC37H62FNO5Si
Molecular Weight647.99 g/mol
Exact Mass647.44
IUPAC Name(5S,6S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-14-fluoro-5-hydroxy-2,6,10-trimethyl-1-pyridin-2-ylpentadeca-10,14-dien-3-one
SMILESC=C(F)[C@H](CC=C(C)CCC[C@H](C)[C@H](O)C(CC)C(=O)C(C)(Cc1ccccn1)[C@@H]1CCOC(C)(C)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H62FNO5Si/c1-13-30(34(41)37(10,25-29-19-14-15-23-39-29)32-22-24-42-36(8,9)43-32)33(40)27(3)18-16-17-26(2)20-21-31(28(4)38)44-45(11,12)35(5,6)7/h14-15,19-20,23,27,30-33,40H,4,13,16-18,21-22,24-25H2,1-3,5-12H3/t27-,30?,31-,32-,33-,37?/m0/s1
InChIKeyIGORFDSLRFRGPU-VEMJTPOBSA-N
XLogP9.14
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.99
LogP ≤ 59.14
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 (5S,6S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-14-fluoro-5-hydroxy-2,6,10-trimethyl-1-pyridin-2-ylpentadeca-10,14-dien-3-one with MolForge

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Related Compounds

(4R,5S,10Z,13S,14E)-13-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxan-4-yl)-5-hydroxy-2,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)-4-propylpentadeca-10,14-dien-3-one
CID 58443513
(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
(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)-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
(4R,6S)-4-benzyl-10-[tert-butyl(diphenyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,6-dimethylundecan-3-one;methane
CID 162065682
(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
(4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6-trimethylundec-10-en-3-one
CID 10914782
(3S,6R,7S,8S,16S)-3,7-dihydroxy-4,4,8,12,16-pentamethyl-5-oxo-6-prop-2-enyl-17-pyridin-2-ylheptadec-12-enoic acid
CID 90890138
(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)-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

Frequently Asked Questions

What is the IUPAC name of (5S,6S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-14-fluoro-5-hydroxy-2,6,10-trimethyl-1-pyridin-2-ylpentadeca-10,14-dien-3-one?
The IUPAC name of (5S,6S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-14-fluoro-5-hydroxy-2,6,10-trimethyl-1-pyridin-2-ylpentadeca-10,14-dien-3-one (CID 90824651) is (5S,6S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-14-fluoro-5-hydroxy-2,6,10-trimethyl-1-pyridin-2-ylpentadeca-10,14-dien-3-one.
What is the SMILES notation for (5S,6S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-14-fluoro-5-hydroxy-2,6,10-trimethyl-1-pyridin-2-ylpentadeca-10,14-dien-3-one?
The canonical SMILES for (5S,6S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-14-fluoro-5-hydroxy-2,6,10-trimethyl-1-pyridin-2-ylpentadeca-10,14-dien-3-one is C=C(F)[C@H](CC=C(C)CCC[C@H](C)[C@H](O)C(CC)C(=O)C(C)(Cc1ccccn1)[C@@H]1CCOC(C)(C)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5S,6S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-14-fluoro-5-hydroxy-2,6,10-trimethyl-1-pyridin-2-ylpentadeca-10,14-dien-3-one?
The InChIKey is IGORFDSLRFRGPU-VEMJTPOBSA-N. The full InChI is InChI=1S/C37H62FNO5Si/c1-13-30(34(41)37(10,25-29-19-14-15-23-39-29)32-22-24-42-36(8,9)43-32)33(40)27(3)18-16-17-26(2)20-21-31(28(4)38)44-45(11,12)35(5,6)7/h14-15,19-20,23,27,30-33,40H,4,13,16-18,21-22,24-25H2,1-3,5-12H3/t27-,30?,31-,32-,33-,37?/m0/s1.
What are the key properties of (5S,6S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-14-fluoro-5-hydroxy-2,6,10-trimethyl-1-pyridin-2-ylpentadeca-10,14-dien-3-one?
(5S,6S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-14-fluoro-5-hydroxy-2,6,10-trimethyl-1-pyridin-2-ylpentadeca-10,14-dien-3-one has a molecular weight of 647.99 g/mol, XLogP of 9.14, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-14-fluoro-5-hydroxy-2,6,10-trimethyl-1-pyridin-2-ylpentadeca-10,14-dien-3-one is sourced from PubChem (CID 90824651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).