(8S,9S,10R,13S,14S,17R)-4,6-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-17-pentoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

C27H38F2O5 — CID 70561907

IUPAC(8S,9S,10R,13S,14S,17R)-4,6-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-17-pentoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCCCCCO[C@]1(C(=O)CO)C(C)C[C@H]2[C@@H]3CC(F)C4=C(F)C(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C
InChIInChI=1S/C27H38F2O5/c1-5-6-7-10-34-27(21(33)14-30)15(2)11-17-16-12-18(28)23-24(29)19(31)8-9-25(23,3)22(16)20(32)13-26(17,27)4/h8-9,15-18,20,22,30,32H,5-7,10-14H2,1-4H3/t15?,16-,17-,18?,20?,22+,25+,26-,27-/m0/s1
InChIKeyOEMYHDMIVFQOJR-RFLRMGHKSA-N
MW480.59 g/mol
LogP4.26
Rot. Bonds7

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

(8S,9S,10R,13S,14S,17R)-4,6-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-17-pentoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 70561907) has the molecular formula C27H38F2O5 and a molecular weight of 480.59 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17R)-4,6-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-17-pentoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17R)-4,6-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-17-pentoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID70561907
Molecular FormulaC27H38F2O5
Molecular Weight480.59 g/mol
Exact Mass480.27
IUPAC Name(8S,9S,10R,13S,14S,17R)-4,6-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-17-pentoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCCCCCO[C@]1(C(=O)CO)C(C)C[C@H]2[C@@H]3CC(F)C4=C(F)C(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C
InChIInChI=1S/C27H38F2O5/c1-5-6-7-10-34-27(21(33)14-30)15(2)11-17-16-12-18(28)23-24(29)19(31)8-9-25(23,3)22(16)20(32)13-26(17,27)4/h8-9,15-18,20,22,30,32H,5-7,10-14H2,1-4H3/t15?,16-,17-,18?,20?,22+,25+,26-,27-/m0/s1
InChIKeyOEMYHDMIVFQOJR-RFLRMGHKSA-N
XLogP4.26
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

[(6S,8S,9S,10R,11S,13S,14S,16R,17S)-4,6-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate
CID 70560968
[(6S,8S,9S,10R,11S,13S,14S,16S,17R)-4,6-difluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] hexanoate
CID 88759712
[(6S,8S,9S,10R,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] hexanoate
CID 88760591
[(6S,8S,9S,10R,11S,13S,14S,16R,17R)-4,6-difluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88761101
[2-[(8S,9S,10R,13S,14S,17R)-4,6-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70612624
(1S,2S,4R,8S,9S,11S,12S,13R,19S)-17,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 22816443
[(6S,8S,9S,10R,13S,14S,16S,17R)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 22821919
[(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
(6S,8S,9S,10R,11S,13S,14S,16S,17R)-2-ethyl-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 22815490
(8S,10R,11S,13S,16R,17S)-17-butoxy-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70822228
(8S,10R,11S,13S,16R,17S)-17-butoxy-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-propoxy-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-3-one
CID 91551269
[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-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] acetate
CID 70562311

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17R)-4,6-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-17-pentoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,13S,14S,17R)-4,6-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-17-pentoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 70561907) is (8S,9S,10R,13S,14S,17R)-4,6-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-17-pentoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,13S,14S,17R)-4,6-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-17-pentoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,13S,14S,17R)-4,6-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-17-pentoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is CCCCCO[C@]1(C(=O)CO)C(C)C[C@H]2[C@@H]3CC(F)C4=C(F)C(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C.
What is the InChIKey of (8S,9S,10R,13S,14S,17R)-4,6-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-17-pentoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is OEMYHDMIVFQOJR-RFLRMGHKSA-N. The full InChI is InChI=1S/C27H38F2O5/c1-5-6-7-10-34-27(21(33)14-30)15(2)11-17-16-12-18(28)23-24(29)19(31)8-9-25(23,3)22(16)20(32)13-26(17,27)4/h8-9,15-18,20,22,30,32H,5-7,10-14H2,1-4H3/t15?,16-,17-,18?,20?,22+,25+,26-,27-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17R)-4,6-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-17-pentoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
(8S,9S,10R,13S,14S,17R)-4,6-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-17-pentoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 480.59 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17R)-4,6-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-17-pentoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70561907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).