(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-N-heptyl-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide

C28H42FNO4 — CID 140941647

IUPAC(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-N-heptyl-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESCCCCCCCNC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C28H42FNO4/c1-5-6-7-8-9-14-30-24(33)28(34)18(2)15-22-21-11-10-19-16-20(31)12-13-25(19,3)27(21,29)23(32)17-26(22,28)4/h12-13,16,18,21-23,32,34H,5-11,14-15,17H2,1-4H3,(H,30,33)/t18-,21+,22+,23+,25+,26+,27+,28+/m1/s1
InChIKeySMCYLCNSSZXXOC-YHLLFSIBSA-N
MW475.65 g/mol
LogP4.42
Rot. Bonds7

About (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-N-heptyl-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide

(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-N-heptyl-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 140941647) has the molecular formula C28H42FNO4 and a molecular weight of 475.65 g/mol. Its IUPAC name is (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-N-heptyl-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

Compound Name(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-N-heptyl-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
PubChem CID140941647
Molecular FormulaC28H42FNO4
Molecular Weight475.65 g/mol
Exact Mass475.31
IUPAC Name(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-N-heptyl-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESCCCCCCCNC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C28H42FNO4/c1-5-6-7-8-9-14-30-24(33)28(34)18(2)15-22-21-11-10-19-16-20(31)12-13-25(19,3)27(21,29)23(32)17-26(22,28)4/h12-13,16,18,21-23,32,34H,5-11,14-15,17H2,1-4H3,(H,30,33)/t18-,21+,22+,23+,25+,26+,27+,28+/m1/s1
InChIKeySMCYLCNSSZXXOC-YHLLFSIBSA-N
XLogP4.42
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.65
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-N-heptyl-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide with MolForge

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Related Compounds

9-fluoro-11,17-dihydroxy-N-[3-(2-hydroxyphenyl)propyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 123271942
9-fluoro-11,17-dihydroxy-N-[3-(4-methoxyphenoxy)propyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 123142831
methyl 4-[3-[[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]propoxy]benzoate
CID 91758763
(8S,9S,10S,11R,13S,14S,16S,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 51432735
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dodecanoate
CID 42629212
[2-(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] nonanoate
CID 71438593
(9R,10S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 146158766
sodium [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexadecanoate
CID 56591870
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;propane
CID 90689368
(8S,9R,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 21140858
(8S,9R,10S,13S,14S,17R)-9-fluoro-17-(2-fluoroacetyl)-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 88841993
(8R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 175434953

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-N-heptyl-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?
The IUPAC name of (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-N-heptyl-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 140941647) is (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-N-heptyl-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide.
What is the SMILES notation for (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-N-heptyl-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?
The canonical SMILES for (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-N-heptyl-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide is CCCCCCCNC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.
What is the InChIKey of (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-N-heptyl-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?
The InChIKey is SMCYLCNSSZXXOC-YHLLFSIBSA-N. The full InChI is InChI=1S/C28H42FNO4/c1-5-6-7-8-9-14-30-24(33)28(34)18(2)15-22-21-11-10-19-16-20(31)12-13-25(19,3)27(21,29)23(32)17-26(22,28)4/h12-13,16,18,21-23,32,34H,5-11,14-15,17H2,1-4H3,(H,30,33)/t18-,21+,22+,23+,25+,26+,27+,28+/m1/s1.
What are the key properties of (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-N-heptyl-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-N-heptyl-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 475.65 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-N-heptyl-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 140941647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).