[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] pentanoate

C27H35FO7 — CID 70583522

IUPAC[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] pentanoate
SMILESCCCCC(=O)O[C@]1(C(=O)CO)C(C)C[C@H]2[C@@H]3CC(=O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@@]21C
InChIInChI=1S/C27H35FO7/c1-5-6-7-23(34)35-27(22(33)14-29)15(2)10-17-18-12-20(31)19-11-16(30)8-9-24(19,3)26(18,28)21(32)13-25(17,27)4/h8-9,11,15,17-18,21,29,32H,5-7,10,12-14H2,1-4H3/t15?,17-,18-,21?,24-,25-,26-,27-/m0/s1
InChIKeyMNUSBFJAWAHQCU-BAGOUEDXSA-N
MW490.57 g/mol
LogP2.82
Rot. Bonds6

About [(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] pentanoate

[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] pentanoate (PubChem CID 70583522) has the molecular formula C27H35FO7 and a molecular weight of 490.57 g/mol. Its IUPAC name is [(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] pentanoate.

Molecular Properties

Compound Name[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] pentanoate
PubChem CID70583522
Molecular FormulaC27H35FO7
Molecular Weight490.57 g/mol
Exact Mass490.24
IUPAC Name[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] pentanoate
SMILESCCCCC(=O)O[C@]1(C(=O)CO)C(C)C[C@H]2[C@@H]3CC(=O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@@]21C
InChIInChI=1S/C27H35FO7/c1-5-6-7-23(34)35-27(22(33)14-29)15(2)10-17-18-12-20(31)19-11-16(30)8-9-24(19,3)26(18,28)21(32)13-25(17,27)4/h8-9,11,15,17-18,21,29,32H,5-7,10,12-14H2,1-4H3/t15?,17-,18-,21?,24-,25-,26-,27-/m0/s1
InChIKeyMNUSBFJAWAHQCU-BAGOUEDXSA-N
XLogP2.82
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] pentanoate with MolForge

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Related Compounds

[(11S,16S)-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] pentanoate
CID 12877435
[(8S,9R,10S,11S,13S,16S,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] pentanoate
CID 76973521
[(6S,8S,9R,10S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 22794986
[(8S,9R,10S,11S,13S,14R,16R,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] butanoate
CID 125181195
ethyl [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-iodoacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] carbonate
CID 88636762
[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 175674351
[(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,16R,17R)-9-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] methyl carbonate
CID 88636706
[(8S,9R,10S,11S,13S,14S,16S,17S)-4,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 70563125
4-O-[(8S,9R,10S,13S,14S,17R)-9-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] 1-O-methyl butanedioate
CID 70400867
[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-4,6,9-trifluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 70560905
[(8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] propyl carbonate
CID 70491752

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] pentanoate?
The IUPAC name of [(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] pentanoate (CID 70583522) is [(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] pentanoate.
What is the SMILES notation for [(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] pentanoate?
The canonical SMILES for [(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] pentanoate is CCCCC(=O)O[C@]1(C(=O)CO)C(C)C[C@H]2[C@@H]3CC(=O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@@]21C.
What is the InChIKey of [(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] pentanoate?
The InChIKey is MNUSBFJAWAHQCU-BAGOUEDXSA-N. The full InChI is InChI=1S/C27H35FO7/c1-5-6-7-23(34)35-27(22(33)14-29)15(2)10-17-18-12-20(31)19-11-16(30)8-9-24(19,3)26(18,28)21(32)13-25(17,27)4/h8-9,11,15,17-18,21,29,32H,5-7,10,12-14H2,1-4H3/t15?,17-,18-,21?,24-,25-,26-,27-/m0/s1.
What are the key properties of [(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] pentanoate?
[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] pentanoate has a molecular weight of 490.57 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] pentanoate is sourced from PubChem (CID 70583522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).