propan-2-yl (3S,5R,6S,7S,8S,12Z,15S,16E)-15-acetyloxy-3,5-dihydroxy-4,4,6,8,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-7-phenylmethoxyheptadeca-12,16-dienoate

C38H57NO7S — CID 101110323

IUPACpropan-2-yl (3S,5R,6S,7S,8S,12Z,15S,16E)-15-acetyloxy-3,5-dihydroxy-4,4,6,8,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-7-phenylmethoxyheptadeca-12,16-dienoate
SMILESCC(=O)O[C@@H](C/C=C\CCC[C@H](C)[C@H](OCc1ccccc1)[C@@H](C)[C@@H](O)C(C)(C)[C@@H](O)CC(=O)OC(C)C)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C38H57NO7S/c1-25(2)45-35(42)22-34(41)38(8,9)37(43)28(5)36(44-23-31-18-14-12-15-19-31)26(3)17-13-10-11-16-20-33(46-30(7)40)27(4)21-32-24-47-29(6)39-32/h11-12,14-16,18-19,21,24-26,28,33-34,36-37,41,43H,10,13,17,20,22-23H2,1-9H3/b16-11-,27-21+/t26-,28+,33-,34-,36-,37+/m0/s1
InChIKeyJPTOVEBEFIZCOS-QWTCLHRXSA-N
MW671.94 g/mol
LogP7.85
Rot. Bonds20

About propan-2-yl (3S,5R,6S,7S,8S,12Z,15S,16E)-15-acetyloxy-3,5-dihydroxy-4,4,6,8,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-7-phenylmethoxyheptadeca-12,16-dienoate

propan-2-yl (3S,5R,6S,7S,8S,12Z,15S,16E)-15-acetyloxy-3,5-dihydroxy-4,4,6,8,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-7-phenylmethoxyheptadeca-12,16-dienoate (PubChem CID 101110323) has the molecular formula C38H57NO7S and a molecular weight of 671.94 g/mol. Its IUPAC name is propan-2-yl (3S,5R,6S,7S,8S,12Z,15S,16E)-15-acetyloxy-3,5-dihydroxy-4,4,6,8,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-7-phenylmethoxyheptadeca-12,16-dienoate.

Molecular Properties

Compound Namepropan-2-yl (3S,5R,6S,7S,8S,12Z,15S,16E)-15-acetyloxy-3,5-dihydroxy-4,4,6,8,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-7-phenylmethoxyheptadeca-12,16-dienoate
PubChem CID101110323
Molecular FormulaC38H57NO7S
Molecular Weight671.94 g/mol
Exact Mass671.39
IUPAC Namepropan-2-yl (3S,5R,6S,7S,8S,12Z,15S,16E)-15-acetyloxy-3,5-dihydroxy-4,4,6,8,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-7-phenylmethoxyheptadeca-12,16-dienoate
SMILESCC(=O)O[C@@H](C/C=C\CCC[C@H](C)[C@H](OCc1ccccc1)[C@@H](C)[C@@H](O)C(C)(C)[C@@H](O)CC(=O)OC(C)C)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C38H57NO7S/c1-25(2)45-35(42)22-34(41)38(8,9)37(43)28(5)36(44-23-31-18-14-12-15-19-31)26(3)17-13-10-11-16-20-33(46-30(7)40)27(4)21-32-24-47-29(6)39-32/h11-12,14-16,18-19,21,24-26,28,33-34,36-37,41,43H,10,13,17,20,22-23H2,1-9H3/b16-11-,27-21+/t26-,28+,33-,34-,36-,37+/m0/s1
InChIKeyJPTOVEBEFIZCOS-QWTCLHRXSA-N
XLogP7.85
TPSA115.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.94
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze propan-2-yl (3S,5R,6S,7S,8S,12Z,15S,16E)-15-acetyloxy-3,5-dihydroxy-4,4,6,8,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-7-phenylmethoxyheptadeca-12,16-dienoate with MolForge

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Related Compounds

propan-2-yl (3S,6R,7S,8S,12Z,15S,16E)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-phenylmethoxyheptadeca-12,16-dienoate
CID 101110325
[(1Z,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoate
CID 177408531
[(1E,3R,5Z,11S,12R,13R)-2,6,11,12,13,14,14-heptamethyl-1-(2-methyl-1,3-thiazol-4-yl)hexadeca-1,5,15-trien-3-yl] acetate
CID 59638846
[(E,2S)-1-[(2R)-2-[(4S,5S,6R)-5-hydroxy-4,6-dimethyl-7-oxoheptyl]cyclopropyl]-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-yl] (3S)-3-hydroxy-4,4-dimethylpentanoate
CID 89176142
(4R,8Z,11S,12E)-11-hydroxy-4,12-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one
CID 101129993
[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] acetate
CID 11266290
tert-butyl-[(1E,3S,5Z,10S)-10-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-yl]oxy-dimethylsilane
CID 11225652
(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
(E,3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-en-1-ol
CID 68953491
[2,6,10,12,12-pentamethyl-13,13-bis(methylsilyloxy)-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-dien-3-yl] acetate
CID 123893018
(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
4-[(3S)-6-iodo-3-methoxy-2-methylhexa-1,5-dienyl]-2-methyl-1,3-thiazole
CID 91359235

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S,5R,6S,7S,8S,12Z,15S,16E)-15-acetyloxy-3,5-dihydroxy-4,4,6,8,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-7-phenylmethoxyheptadeca-12,16-dienoate?
The IUPAC name of propan-2-yl (3S,5R,6S,7S,8S,12Z,15S,16E)-15-acetyloxy-3,5-dihydroxy-4,4,6,8,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-7-phenylmethoxyheptadeca-12,16-dienoate (CID 101110323) is propan-2-yl (3S,5R,6S,7S,8S,12Z,15S,16E)-15-acetyloxy-3,5-dihydroxy-4,4,6,8,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-7-phenylmethoxyheptadeca-12,16-dienoate.
What is the SMILES notation for propan-2-yl (3S,5R,6S,7S,8S,12Z,15S,16E)-15-acetyloxy-3,5-dihydroxy-4,4,6,8,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-7-phenylmethoxyheptadeca-12,16-dienoate?
The canonical SMILES for propan-2-yl (3S,5R,6S,7S,8S,12Z,15S,16E)-15-acetyloxy-3,5-dihydroxy-4,4,6,8,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-7-phenylmethoxyheptadeca-12,16-dienoate is CC(=O)O[C@@H](C/C=C\CCC[C@H](C)[C@H](OCc1ccccc1)[C@@H](C)[C@@H](O)C(C)(C)[C@@H](O)CC(=O)OC(C)C)/C(C)=C/c1csc(C)n1.
What is the InChIKey of propan-2-yl (3S,5R,6S,7S,8S,12Z,15S,16E)-15-acetyloxy-3,5-dihydroxy-4,4,6,8,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-7-phenylmethoxyheptadeca-12,16-dienoate?
The InChIKey is JPTOVEBEFIZCOS-QWTCLHRXSA-N. The full InChI is InChI=1S/C38H57NO7S/c1-25(2)45-35(42)22-34(41)38(8,9)37(43)28(5)36(44-23-31-18-14-12-15-19-31)26(3)17-13-10-11-16-20-33(46-30(7)40)27(4)21-32-24-47-29(6)39-32/h11-12,14-16,18-19,21,24-26,28,33-34,36-37,41,43H,10,13,17,20,22-23H2,1-9H3/b16-11-,27-21+/t26-,28+,33-,34-,36-,37+/m0/s1.
What are the key properties of propan-2-yl (3S,5R,6S,7S,8S,12Z,15S,16E)-15-acetyloxy-3,5-dihydroxy-4,4,6,8,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-7-phenylmethoxyheptadeca-12,16-dienoate?
propan-2-yl (3S,5R,6S,7S,8S,12Z,15S,16E)-15-acetyloxy-3,5-dihydroxy-4,4,6,8,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-7-phenylmethoxyheptadeca-12,16-dienoate has a molecular weight of 671.94 g/mol, XLogP of 7.85, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S,5R,6S,7S,8S,12Z,15S,16E)-15-acetyloxy-3,5-dihydroxy-4,4,6,8,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-7-phenylmethoxyheptadeca-12,16-dienoate is sourced from PubChem (CID 101110323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).