S-[[(6S,9R,16R)-9-fluoro-11-hydroxy-17-methoxy-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]methyl] propanethioate;formaldehyde

C27H39FO5S — CID 142271922

IUPACS-[[(6S,9R,16R)-9-fluoro-11-hydroxy-17-methoxy-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]methyl] propanethioate;formaldehyde
SMILESC=O.CCC(=O)SCC1(OC)[C@H](C)CC2C3C[C@H](C)C4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC21C
InChIInChI=1S/C26H37FO4S.CH2O/c1-7-22(30)32-14-25(31-6)16(3)11-19-20-10-15(2)18-12-17(28)8-9-23(18,4)26(20,27)21(29)13-24(19,25)5;1-2/h8-9,12,15-16,19-21,29H,7,10-11,13-14H2,1-6H3;1H2/t15-,16+,19?,20?,21?,23?,24?,25?,26-;/m0./s1
InChIKeyWJUVZZNWTXNXCH-ISVNWICHSA-N
MW494.67 g/mol
LogP4.72
Rot. Bonds4

About S-[[(6S,9R,16R)-9-fluoro-11-hydroxy-17-methoxy-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]methyl] propanethioate;formaldehyde

S-[[(6S,9R,16R)-9-fluoro-11-hydroxy-17-methoxy-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]methyl] propanethioate;formaldehyde (PubChem CID 142271922) has the molecular formula C27H39FO5S and a molecular weight of 494.67 g/mol. Its IUPAC name is S-[[(6S,9R,16R)-9-fluoro-11-hydroxy-17-methoxy-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]methyl] propanethioate;formaldehyde.

Molecular Properties

Compound NameS-[[(6S,9R,16R)-9-fluoro-11-hydroxy-17-methoxy-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]methyl] propanethioate;formaldehyde
PubChem CID142271922
Molecular FormulaC27H39FO5S
Molecular Weight494.67 g/mol
Exact Mass494.25
IUPAC NameS-[[(6S,9R,16R)-9-fluoro-11-hydroxy-17-methoxy-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]methyl] propanethioate;formaldehyde
SMILESC=O.CCC(=O)SCC1(OC)[C@H](C)CC2C3C[C@H](C)C4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC21C
InChIInChI=1S/C26H37FO4S.CH2O/c1-7-22(30)32-14-25(31-6)16(3)11-19-20-10-15(2)18-12-17(28)8-9-23(18,4)26(20,27)21(29)13-24(19,25)5;1-2/h8-9,12,15-16,19-21,29H,7,10-11,13-14H2,1-6H3;1H2/t15-,16+,19?,20?,21?,23?,24?,25?,26-;/m0./s1
InChIKeyWJUVZZNWTXNXCH-ISVNWICHSA-N
XLogP4.72
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.67
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-[[(6S,9R,16R)-9-fluoro-11-hydroxy-17-methoxy-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]methyl] propanethioate;formaldehyde with MolForge

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Related Compounds

9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-17-propanoyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 90909396
[(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 87925019
[(6S,8R,9S,10R,11S,13S,14S,17R)-17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 53298327
S-(chloromethyl) (6S,8S,9R,10R,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate
CID 172873972
[(8S,10S,11S,13S)-6,9-difluoro-11-hydroxy-17-(iodomethylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 46781971
(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyclopentylmethoxycarbonyloxy)-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 143461995
[(8S,10S,11S,13S)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 46781627
[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 87622405
[(6S,8R,9R,10S,11S,13S,14R,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 26849677
(6S,8S,9R,10S,11S,13S,14S,16S,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 22815634
(6S,8S,9S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 86333382
(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl chloride
CID 169440690

Frequently Asked Questions

What is the IUPAC name of S-[[(6S,9R,16R)-9-fluoro-11-hydroxy-17-methoxy-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]methyl] propanethioate;formaldehyde?
The IUPAC name of S-[[(6S,9R,16R)-9-fluoro-11-hydroxy-17-methoxy-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]methyl] propanethioate;formaldehyde (CID 142271922) is S-[[(6S,9R,16R)-9-fluoro-11-hydroxy-17-methoxy-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]methyl] propanethioate;formaldehyde.
What is the SMILES notation for S-[[(6S,9R,16R)-9-fluoro-11-hydroxy-17-methoxy-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]methyl] propanethioate;formaldehyde?
The canonical SMILES for S-[[(6S,9R,16R)-9-fluoro-11-hydroxy-17-methoxy-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]methyl] propanethioate;formaldehyde is C=O.CCC(=O)SCC1(OC)[C@H](C)CC2C3C[C@H](C)C4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC21C.
What is the InChIKey of S-[[(6S,9R,16R)-9-fluoro-11-hydroxy-17-methoxy-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]methyl] propanethioate;formaldehyde?
The InChIKey is WJUVZZNWTXNXCH-ISVNWICHSA-N. The full InChI is InChI=1S/C26H37FO4S.CH2O/c1-7-22(30)32-14-25(31-6)16(3)11-19-20-10-15(2)18-12-17(28)8-9-23(18,4)26(20,27)21(29)13-24(19,25)5;1-2/h8-9,12,15-16,19-21,29H,7,10-11,13-14H2,1-6H3;1H2/t15-,16+,19?,20?,21?,23?,24?,25?,26-;/m0./s1.
What are the key properties of S-[[(6S,9R,16R)-9-fluoro-11-hydroxy-17-methoxy-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]methyl] propanethioate;formaldehyde?
S-[[(6S,9R,16R)-9-fluoro-11-hydroxy-17-methoxy-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]methyl] propanethioate;formaldehyde has a molecular weight of 494.67 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[(6S,9R,16R)-9-fluoro-11-hydroxy-17-methoxy-6,10,13,16-tetramethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]methyl] propanethioate;formaldehyde is sourced from PubChem (CID 142271922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).