1-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-[4-(2-methylbutan-2-yl)phenyl]imino-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propan-1-one

C34H46FNO3 — CID 162035052

IUPAC1-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-[4-(2-methylbutan-2-yl)phenyl]imino-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propan-1-one
SMILESCCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=C/C(=N/c5ccc(C(C)(C)CC)cc5)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C34H46FNO3/c1-8-28(37)34(39)21(3)18-27-26-15-12-23-19-25(36-24-13-10-22(11-14-24)30(4,5)9-2)16-17-31(23,6)33(26,35)29(38)20-32(27,34)7/h10-11,13-14,16-17,19,21,26-27,29,38-39H,8-9,12,15,18,20H2,1-7H3/b36-25+/t21-,26+,27+,29+,31+,32+,33+,34+/m1/s1
InChIKeyGVTHSTIOEASNSR-IAROHXOASA-N
MW535.74 g/mol
LogP7.20
Rot. Bonds5

About 1-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-[4-(2-methylbutan-2-yl)phenyl]imino-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propan-1-one

1-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-[4-(2-methylbutan-2-yl)phenyl]imino-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propan-1-one (PubChem CID 162035052) has the molecular formula C34H46FNO3 and a molecular weight of 535.74 g/mol. Its IUPAC name is 1-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-[4-(2-methylbutan-2-yl)phenyl]imino-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propan-1-one.

Molecular Properties

Compound Name1-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-[4-(2-methylbutan-2-yl)phenyl]imino-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propan-1-one
PubChem CID162035052
Molecular FormulaC34H46FNO3
Molecular Weight535.74 g/mol
Exact Mass535.35
IUPAC Name1-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-[4-(2-methylbutan-2-yl)phenyl]imino-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propan-1-one
SMILESCCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=C/C(=N/c5ccc(C(C)(C)CC)cc5)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C34H46FNO3/c1-8-28(37)34(39)21(3)18-27-26-15-12-23-19-25(36-24-13-10-22(11-14-24)30(4,5)9-2)16-17-31(23,6)33(26,35)29(38)20-32(27,34)7/h10-11,13-14,16-17,19,21,26-27,29,38-39H,8-9,12,15,18,20H2,1-7H3/b36-25+/t21-,26+,27+,29+,31+,32+,33+,34+/m1/s1
InChIKeyGVTHSTIOEASNSR-IAROHXOASA-N
XLogP7.20
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.74
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-[4-(2-methylbutan-2-yl)phenyl]imino-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propan-1-one with MolForge

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Related Compounds

1-[(8S,9R,10S,11S,13S,14S,16R,17R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]imino-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propan-1-one
CID 159439264
(8S,10S,13S,14S,17R)-17-(2-aminoacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;hydrochloride
CID 24820728
(8S,9R,10S,11S,13S,14S,16S,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;hydrochloride
CID 71082506
(8R,9S,10S,11S,13R,14R,16S,17S)-17-(2-aminoacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124935817
(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
(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
(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
(8S,9R,10S,11R,13R,14R,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
CID 124918511
N-[(E)-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]amino]propanamide
CID 172918470
(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-(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]oxidanium
CID 177352680

Frequently Asked Questions

What is the IUPAC name of 1-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-[4-(2-methylbutan-2-yl)phenyl]imino-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propan-1-one?
The IUPAC name of 1-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-[4-(2-methylbutan-2-yl)phenyl]imino-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propan-1-one (CID 162035052) is 1-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-[4-(2-methylbutan-2-yl)phenyl]imino-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propan-1-one.
What is the SMILES notation for 1-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-[4-(2-methylbutan-2-yl)phenyl]imino-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propan-1-one?
The canonical SMILES for 1-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-[4-(2-methylbutan-2-yl)phenyl]imino-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propan-1-one is CCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=C/C(=N/c5ccc(C(C)(C)CC)cc5)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.
What is the InChIKey of 1-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-[4-(2-methylbutan-2-yl)phenyl]imino-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propan-1-one?
The InChIKey is GVTHSTIOEASNSR-IAROHXOASA-N. The full InChI is InChI=1S/C34H46FNO3/c1-8-28(37)34(39)21(3)18-27-26-15-12-23-19-25(36-24-13-10-22(11-14-24)30(4,5)9-2)16-17-31(23,6)33(26,35)29(38)20-32(27,34)7/h10-11,13-14,16-17,19,21,26-27,29,38-39H,8-9,12,15,18,20H2,1-7H3/b36-25+/t21-,26+,27+,29+,31+,32+,33+,34+/m1/s1.
What are the key properties of 1-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-[4-(2-methylbutan-2-yl)phenyl]imino-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propan-1-one?
1-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-[4-(2-methylbutan-2-yl)phenyl]imino-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propan-1-one has a molecular weight of 535.74 g/mol, XLogP of 7.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-[4-(2-methylbutan-2-yl)phenyl]imino-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propan-1-one is sourced from PubChem (CID 162035052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).