[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-2-(4-hydroxybut-2-ynyl)-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate

C27H34F2O5 — CID 68959087

IUPAC[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-2-(4-hydroxybut-2-ynyl)-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)O[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(CC#CCO)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C27H34F2O5/c1-5-23(33)34-24-15(2)10-17-18-11-20(28)19-12-21(31)16(8-6-7-9-30)13-26(19,4)27(18,29)22(32)14-25(17,24)3/h12-13,15,17-18,20,22,24,30,32H,5,8-11,14H2,1-4H3/t15-,17+,18+,20+,22+,24+,25+,26+,27+/m1/s1
InChIKeyMYXPUCVCKDJVCG-HPSCPPAVSA-N
MW476.56 g/mol
LogP3.63
Rot. Bonds3

About [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-2-(4-hydroxybut-2-ynyl)-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate

[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-2-(4-hydroxybut-2-ynyl)-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 68959087) has the molecular formula C27H34F2O5 and a molecular weight of 476.56 g/mol. Its IUPAC name is [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-2-(4-hydroxybut-2-ynyl)-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate.

Molecular Properties

Compound Name[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-2-(4-hydroxybut-2-ynyl)-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
PubChem CID68959087
Molecular FormulaC27H34F2O5
Molecular Weight476.56 g/mol
Exact Mass476.24
IUPAC Name[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-2-(4-hydroxybut-2-ynyl)-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)O[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(CC#CCO)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C27H34F2O5/c1-5-23(33)34-24-15(2)10-17-18-11-20(28)19-12-21(31)16(8-6-7-9-30)13-26(19,4)27(18,29)22(32)14-25(17,24)3/h12-13,15,17-18,20,22,24,30,32H,5,8-11,14H2,1-4H3/t15-,17+,18+,20+,22+,24+,25+,26+,27+/m1/s1
InChIKeyMYXPUCVCKDJVCG-HPSCPPAVSA-N
XLogP3.63
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-2-(4-hydroxybut-2-ynyl)-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate with MolForge

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Related Compounds

[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-2-but-2-ynyl-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 69015709
[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-4-chloro-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 22810555
[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 68777275
(6R,8S,9R,10S,11R,13S,14S,16S,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 99565309
methyl (6S,9R,10S,13S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
CID 143220868
(6S,9R,16R)-6,9-difluoro-11-hydroxy-10,13,16,17-tetramethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one;formic acid
CID 143257796
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate;tungsten
CID 87673360
[2-[(6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexanoate
CID 6454234
S-(fluoromethyl) (6S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate;propanamide
CID 144898994
(8S,9R,10S,13S,14S,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-pentoxyacetyl)-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70360360
17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 123413157
(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

Frequently Asked Questions

What is the IUPAC name of [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-2-(4-hydroxybut-2-ynyl)-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate?
The IUPAC name of [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-2-(4-hydroxybut-2-ynyl)-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate (CID 68959087) is [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-2-(4-hydroxybut-2-ynyl)-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate.
What is the SMILES notation for [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-2-(4-hydroxybut-2-ynyl)-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate?
The canonical SMILES for [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-2-(4-hydroxybut-2-ynyl)-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate is CCC(=O)O[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(CC#CCO)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.
What is the InChIKey of [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-2-(4-hydroxybut-2-ynyl)-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate?
The InChIKey is MYXPUCVCKDJVCG-HPSCPPAVSA-N. The full InChI is InChI=1S/C27H34F2O5/c1-5-23(33)34-24-15(2)10-17-18-11-20(28)19-12-21(31)16(8-6-7-9-30)13-26(19,4)27(18,29)22(32)14-25(17,24)3/h12-13,15,17-18,20,22,24,30,32H,5,8-11,14H2,1-4H3/t15-,17+,18+,20+,22+,24+,25+,26+,27+/m1/s1.
What are the key properties of [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-2-(4-hydroxybut-2-ynyl)-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate?
[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-2-(4-hydroxybut-2-ynyl)-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate has a molecular weight of 476.56 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-2-(4-hydroxybut-2-ynyl)-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate is sourced from PubChem (CID 68959087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).