1-[(3E,8S,9R,10S,11S,14R,16R,17R)-9-fluoro-11,17-dihydroxy-10,16-dimethyl-3-[(5-methyl-3-pyridinyl)methoxyimino]-7,8,11,12,13,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone

C28H35FN2O5 — CID 58701704

IUPAC1-[(3E,8S,9R,10S,11S,14R,16R,17R)-9-fluoro-11,17-dihydroxy-10,16-dimethyl-3-[(5-methyl-3-pyridinyl)methoxyimino]-7,8,11,12,13,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
SMILESCc1cncc(CO/N=C2\C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@@H](C)[C@](O)(C(=O)CO)C4C[C@H](O)[C@@]23F)c1
InChIInChI=1S/C28H35FN2O5/c1-16-8-18(13-30-12-16)15-36-31-20-6-7-26(3)19(10-20)4-5-22-21-9-17(2)27(35,25(34)14-32)23(21)11-24(33)28(22,26)29/h6-8,10,12-13,17,21-24,32-33,35H,4-5,9,11,14-15H2,1-3H3/b31-20+/t17-,21+,22+,23?,24+,26+,27-,28+/m1/s1
InChIKeyMIIZPRONGPDZJH-WPZFQGFLSA-N
MW498.60 g/mol
LogP3.21
Rot. Bonds5

About 1-[(3E,8S,9R,10S,11S,14R,16R,17R)-9-fluoro-11,17-dihydroxy-10,16-dimethyl-3-[(5-methyl-3-pyridinyl)methoxyimino]-7,8,11,12,13,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone

1-[(3E,8S,9R,10S,11S,14R,16R,17R)-9-fluoro-11,17-dihydroxy-10,16-dimethyl-3-[(5-methyl-3-pyridinyl)methoxyimino]-7,8,11,12,13,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone (PubChem CID 58701704) has the molecular formula C28H35FN2O5 and a molecular weight of 498.60 g/mol. Its IUPAC name is 1-[(3E,8S,9R,10S,11S,14R,16R,17R)-9-fluoro-11,17-dihydroxy-10,16-dimethyl-3-[(5-methyl-3-pyridinyl)methoxyimino]-7,8,11,12,13,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(3E,8S,9R,10S,11S,14R,16R,17R)-9-fluoro-11,17-dihydroxy-10,16-dimethyl-3-[(5-methyl-3-pyridinyl)methoxyimino]-7,8,11,12,13,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
PubChem CID58701704
Molecular FormulaC28H35FN2O5
Molecular Weight498.60 g/mol
Exact Mass498.25
IUPAC Name1-[(3E,8S,9R,10S,11S,14R,16R,17R)-9-fluoro-11,17-dihydroxy-10,16-dimethyl-3-[(5-methyl-3-pyridinyl)methoxyimino]-7,8,11,12,13,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
SMILESCc1cncc(CO/N=C2\C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@@H](C)[C@](O)(C(=O)CO)C4C[C@H](O)[C@@]23F)c1
InChIInChI=1S/C28H35FN2O5/c1-16-8-18(13-30-12-16)15-36-31-20-6-7-26(3)19(10-20)4-5-22-21-9-17(2)27(35,25(34)14-32)23(21)11-24(33)28(22,26)29/h6-8,10,12-13,17,21-24,32-33,35H,4-5,9,11,14-15H2,1-3H3/b31-20+/t17-,21+,22+,23?,24+,26+,27-,28+/m1/s1
InChIKeyMIIZPRONGPDZJH-WPZFQGFLSA-N
XLogP3.21
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(3E,8S,9R,10S,11S,14R,16R,17R)-9-fluoro-11,17-dihydroxy-10,16-dimethyl-3-[(5-methyl-3-pyridinyl)methoxyimino]-7,8,11,12,13,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone with MolForge

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Related Compounds

CID 172960963
CID 172960963
(9R,10S,11S,14R,16R,17R)-9-chloro-17-(2-chloroacetyl)-11,17-dihydroxy-10,16-dimethyl-7,8,11,12,13,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 45358402
(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,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
(2R,3R,4aS,4bS,10aS,10bR,11S,12aS)-10b-fluoro-2,3,11-trihydroxy-2-(2-hydroxyacetyl)-10a,12a-dimethyl-3,4,4a,4b,5,6,11,12-octahydrochrysene-1,8-dione
CID 154726069
(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,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 6452518
(8S,9R,10S,11S,13S,14R,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 7061349
(8S,9R,10S,11R,13S,14S,16S,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 93289042
(9R,10S,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 58690193
(8R,9R,10R,11S,13S,14R,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124900703
(8R,9S,10S,11S,13R,14R,16R,17R)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124903172

Frequently Asked Questions

What is the IUPAC name of 1-[(3E,8S,9R,10S,11S,14R,16R,17R)-9-fluoro-11,17-dihydroxy-10,16-dimethyl-3-[(5-methyl-3-pyridinyl)methoxyimino]-7,8,11,12,13,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(3E,8S,9R,10S,11S,14R,16R,17R)-9-fluoro-11,17-dihydroxy-10,16-dimethyl-3-[(5-methyl-3-pyridinyl)methoxyimino]-7,8,11,12,13,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone (CID 58701704) is 1-[(3E,8S,9R,10S,11S,14R,16R,17R)-9-fluoro-11,17-dihydroxy-10,16-dimethyl-3-[(5-methyl-3-pyridinyl)methoxyimino]-7,8,11,12,13,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(3E,8S,9R,10S,11S,14R,16R,17R)-9-fluoro-11,17-dihydroxy-10,16-dimethyl-3-[(5-methyl-3-pyridinyl)methoxyimino]-7,8,11,12,13,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(3E,8S,9R,10S,11S,14R,16R,17R)-9-fluoro-11,17-dihydroxy-10,16-dimethyl-3-[(5-methyl-3-pyridinyl)methoxyimino]-7,8,11,12,13,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone is Cc1cncc(CO/N=C2\C=C[C@@]3(C)C(=C2)CC[C@H]2[C@@H]4C[C@@H](C)[C@](O)(C(=O)CO)C4C[C@H](O)[C@@]23F)c1.
What is the InChIKey of 1-[(3E,8S,9R,10S,11S,14R,16R,17R)-9-fluoro-11,17-dihydroxy-10,16-dimethyl-3-[(5-methyl-3-pyridinyl)methoxyimino]-7,8,11,12,13,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone?
The InChIKey is MIIZPRONGPDZJH-WPZFQGFLSA-N. The full InChI is InChI=1S/C28H35FN2O5/c1-16-8-18(13-30-12-16)15-36-31-20-6-7-26(3)19(10-20)4-5-22-21-9-17(2)27(35,25(34)14-32)23(21)11-24(33)28(22,26)29/h6-8,10,12-13,17,21-24,32-33,35H,4-5,9,11,14-15H2,1-3H3/b31-20+/t17-,21+,22+,23?,24+,26+,27-,28+/m1/s1.
What are the key properties of 1-[(3E,8S,9R,10S,11S,14R,16R,17R)-9-fluoro-11,17-dihydroxy-10,16-dimethyl-3-[(5-methyl-3-pyridinyl)methoxyimino]-7,8,11,12,13,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone?
1-[(3E,8S,9R,10S,11S,14R,16R,17R)-9-fluoro-11,17-dihydroxy-10,16-dimethyl-3-[(5-methyl-3-pyridinyl)methoxyimino]-7,8,11,12,13,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone has a molecular weight of 498.60 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,8S,9R,10S,11S,14R,16R,17R)-9-fluoro-11,17-dihydroxy-10,16-dimethyl-3-[(5-methyl-3-pyridinyl)methoxyimino]-7,8,11,12,13,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone is sourced from PubChem (CID 58701704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).