[2-[(3E,8S,9R,10S,11S,13S,14S,16S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-3-[2-(5-propylthiophen-2-yl)ethoxyimino]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate

C37H50FNO7S — CID 89220026

IUPAC[2-[(3E,8S,9R,10S,11S,13S,14S,16S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-3-[2-(5-propylthiophen-2-yl)ethoxyimino]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
SMILESCCCc1ccc(CCO/N=C2\C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@H](C)C(OC(=O)CC)(C(=O)COC(=O)CC)[C@@]4(C)C[C@H](O)[C@@]23F)s1
InChIInChI=1S/C37H50FNO7S/c1-7-10-26-12-13-27(47-26)16-18-45-39-25-15-17-34(5)24(20-25)11-14-28-29-19-23(4)37(46-33(43)9-3,31(41)22-44-32(42)8-2)35(29,6)21-30(40)36(28,34)38/h12-13,15,17,20,23,28-30,40H,7-11,14,16,18-19,21-22H2,1-6H3/b39-25+/t23-,28-,29-,30-,34-,35-,36-,37?/m0/s1
InChIKeyGZZNTSHWXKCLSZ-RYWCHOMPSA-N
MW671.87 g/mol
LogP6.88
Rot. Bonds12

About [2-[(3E,8S,9R,10S,11S,13S,14S,16S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-3-[2-(5-propylthiophen-2-yl)ethoxyimino]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate

[2-[(3E,8S,9R,10S,11S,13S,14S,16S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-3-[2-(5-propylthiophen-2-yl)ethoxyimino]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate (PubChem CID 89220026) has the molecular formula C37H50FNO7S and a molecular weight of 671.87 g/mol. Its IUPAC name is [2-[(3E,8S,9R,10S,11S,13S,14S,16S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-3-[2-(5-propylthiophen-2-yl)ethoxyimino]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate.

Molecular Properties

Compound Name[2-[(3E,8S,9R,10S,11S,13S,14S,16S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-3-[2-(5-propylthiophen-2-yl)ethoxyimino]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
PubChem CID89220026
Molecular FormulaC37H50FNO7S
Molecular Weight671.87 g/mol
Exact Mass671.33
IUPAC Name[2-[(3E,8S,9R,10S,11S,13S,14S,16S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-3-[2-(5-propylthiophen-2-yl)ethoxyimino]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
SMILESCCCc1ccc(CCO/N=C2\C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@H](C)C(OC(=O)CC)(C(=O)COC(=O)CC)[C@@]4(C)C[C@H](O)[C@@]23F)s1
InChIInChI=1S/C37H50FNO7S/c1-7-10-26-12-13-27(47-26)16-18-45-39-25-15-17-34(5)24(20-25)11-14-28-29-19-23(4)37(46-33(43)9-3,31(41)22-44-32(42)8-2)35(29,6)21-30(40)36(28,34)38/h12-13,15,17,20,23,28-30,40H,7-11,14,16,18-19,21-22H2,1-6H3/b39-25+/t23-,28-,29-,30-,34-,35-,36-,37?/m0/s1
InChIKeyGZZNTSHWXKCLSZ-RYWCHOMPSA-N
XLogP6.88
TPSA111.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.87
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[(3E,8S,9R,10S,11S,13S,14S,16S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-3-[2-(5-propylthiophen-2-yl)ethoxyimino]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate with MolForge

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Related Compounds

CID 172984802
CID 172984802
[(9R,10S,11S,13S,16S,17R)-17-(2-carboxyoxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 131698441
[(8S,9R,10S,11S,13S,14S,16S,17R)-17-[2-(2-ethylsulfanylacetyl)oxyacetyl]-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 14585194
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-ethoxycarbonyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 165367270
[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2,3,3,3-pentadeuteriopropanoate
CID 75125711
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 3084694
[2-[(8R,9S,10S,11S,13S,14R,16S,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 124900821
[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylsulfonyloxyacetyl)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 12960907
[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 67924445
[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propylsulfanylacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 14506507
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropanecarboxylate
CID 70586017
[(8S,9R,10S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 57374814

Frequently Asked Questions

What is the IUPAC name of [2-[(3E,8S,9R,10S,11S,13S,14S,16S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-3-[2-(5-propylthiophen-2-yl)ethoxyimino]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?
The IUPAC name of [2-[(3E,8S,9R,10S,11S,13S,14S,16S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-3-[2-(5-propylthiophen-2-yl)ethoxyimino]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate (CID 89220026) is [2-[(3E,8S,9R,10S,11S,13S,14S,16S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-3-[2-(5-propylthiophen-2-yl)ethoxyimino]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate.
What is the SMILES notation for [2-[(3E,8S,9R,10S,11S,13S,14S,16S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-3-[2-(5-propylthiophen-2-yl)ethoxyimino]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?
The canonical SMILES for [2-[(3E,8S,9R,10S,11S,13S,14S,16S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-3-[2-(5-propylthiophen-2-yl)ethoxyimino]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate is CCCc1ccc(CCO/N=C2\C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@H](C)C(OC(=O)CC)(C(=O)COC(=O)CC)[C@@]4(C)C[C@H](O)[C@@]23F)s1.
What is the InChIKey of [2-[(3E,8S,9R,10S,11S,13S,14S,16S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-3-[2-(5-propylthiophen-2-yl)ethoxyimino]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?
The InChIKey is GZZNTSHWXKCLSZ-RYWCHOMPSA-N. The full InChI is InChI=1S/C37H50FNO7S/c1-7-10-26-12-13-27(47-26)16-18-45-39-25-15-17-34(5)24(20-25)11-14-28-29-19-23(4)37(46-33(43)9-3,31(41)22-44-32(42)8-2)35(29,6)21-30(40)36(28,34)38/h12-13,15,17,20,23,28-30,40H,7-11,14,16,18-19,21-22H2,1-6H3/b39-25+/t23-,28-,29-,30-,34-,35-,36-,37?/m0/s1.
What are the key properties of [2-[(3E,8S,9R,10S,11S,13S,14S,16S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-3-[2-(5-propylthiophen-2-yl)ethoxyimino]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?
[2-[(3E,8S,9R,10S,11S,13S,14S,16S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-3-[2-(5-propylthiophen-2-yl)ethoxyimino]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate has a molecular weight of 671.87 g/mol, XLogP of 6.88, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3E,8S,9R,10S,11S,13S,14S,16S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-propanoyloxy-3-[2-(5-propylthiophen-2-yl)ethoxyimino]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate is sourced from PubChem (CID 89220026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).