[2-[(8S,11R,13S,14S,17S)-6-fluoro-3-hydroxyimino-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C35H38F4N2O4 — CID 87606292

IUPAC[2-[(8S,11R,13S,14S,17S)-6-fluoro-3-hydroxyimino-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(C#CC(F)(F)F)CC[C@H]2[C@@H]3CC(F)C4=CC(=NO)CCC4=C3[C@@H](c3ccc(N4CCCC4)cc3)C[C@@]21C
InChIInChI=1S/C35H38F4N2O4/c1-21(42)45-20-31(43)34(13-14-35(37,38)39)12-11-29-27-18-30(36)26-17-23(40-44)7-10-25(26)32(27)28(19-33(29,34)2)22-5-8-24(9-6-22)41-15-3-4-16-41/h5-6,8-9,17,27-30,44H,3-4,7,10-12,15-16,18-20H2,1-2H3/t27-,28+,29-,30?,33-,34-/m0/s1
InChIKeyMCHUGGGFWMGEBB-SROJWDEFSA-N
MW626.69 g/mol
LogP7.08
Rot. Bonds5

About [2-[(8S,11R,13S,14S,17S)-6-fluoro-3-hydroxyimino-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(8S,11R,13S,14S,17S)-6-fluoro-3-hydroxyimino-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 87606292) has the molecular formula C35H38F4N2O4 and a molecular weight of 626.69 g/mol. Its IUPAC name is [2-[(8S,11R,13S,14S,17S)-6-fluoro-3-hydroxyimino-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(8S,11R,13S,14S,17S)-6-fluoro-3-hydroxyimino-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID87606292
Molecular FormulaC35H38F4N2O4
Molecular Weight626.69 g/mol
Exact Mass626.28
IUPAC Name[2-[(8S,11R,13S,14S,17S)-6-fluoro-3-hydroxyimino-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(C#CC(F)(F)F)CC[C@H]2[C@@H]3CC(F)C4=CC(=NO)CCC4=C3[C@@H](c3ccc(N4CCCC4)cc3)C[C@@]21C
InChIInChI=1S/C35H38F4N2O4/c1-21(42)45-20-31(43)34(13-14-35(37,38)39)12-11-29-27-18-30(36)26-17-23(40-44)7-10-25(26)32(27)28(19-33(29,34)2)22-5-8-24(9-6-22)41-15-3-4-16-41/h5-6,8-9,17,27-30,44H,3-4,7,10-12,15-16,18-20H2,1-2H3/t27-,28+,29-,30?,33-,34-/m0/s1
InChIKeyMCHUGGGFWMGEBB-SROJWDEFSA-N
XLogP7.08
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.69
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [2-[(8S,11R,13S,14S,17S)-6-fluoro-3-hydroxyimino-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(8S,11R,13S,14S,17S)-6-fluoro-3-hydroxyimino-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(8S,11R,13S,14S,17S)-6-fluoro-3-hydroxyimino-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 87606292) is [2-[(8S,11R,13S,14S,17S)-6-fluoro-3-hydroxyimino-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(8S,11R,13S,14S,17S)-6-fluoro-3-hydroxyimino-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(8S,11R,13S,14S,17S)-6-fluoro-3-hydroxyimino-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@]1(C#CC(F)(F)F)CC[C@H]2[C@@H]3CC(F)C4=CC(=NO)CCC4=C3[C@@H](c3ccc(N4CCCC4)cc3)C[C@@]21C.
What is the InChIKey of [2-[(8S,11R,13S,14S,17S)-6-fluoro-3-hydroxyimino-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is MCHUGGGFWMGEBB-SROJWDEFSA-N. The full InChI is InChI=1S/C35H38F4N2O4/c1-21(42)45-20-31(43)34(13-14-35(37,38)39)12-11-29-27-18-30(36)26-17-23(40-44)7-10-25(26)32(27)28(19-33(29,34)2)22-5-8-24(9-6-22)41-15-3-4-16-41/h5-6,8-9,17,27-30,44H,3-4,7,10-12,15-16,18-20H2,1-2H3/t27-,28+,29-,30?,33-,34-/m0/s1.
What are the key properties of [2-[(8S,11R,13S,14S,17S)-6-fluoro-3-hydroxyimino-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(8S,11R,13S,14S,17S)-6-fluoro-3-hydroxyimino-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 626.69 g/mol, XLogP of 7.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,11R,13S,14S,17S)-6-fluoro-3-hydroxyimino-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 87606292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).